Crystal structure and Hirshfeld surface analysis of dimeth-yl(phen-yl)phosphine sulfide.

The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P-S bond length is 1.9623 (5) Šand the major contributors to the Hirshfeld surface are H⋯H (58.1%), S⋯H/H⋯S (13.4%) and C⋯H/H⋯C contacts (11.7%).

Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(4-fluoro-phen-yl)-1,2,3,4-tetra-hydroquinolin-4-yl]pyrrolidin-2-one.

In the title compound, C19H18BrFN2O, the pyrrolidine ring adopts an envelope conformation. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O, C-H⋯O, C-H⋯F and C-H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions connect mol-ecules into ribbons along the b-axis direction, consolidating the mol-ecular packing. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

Crystal structure and Hirshfeld surface analysis of 6,6'-dimethyl-2,2'-bi-pyridine-1,1'-diium tetra-chlorido-cobaltate(II).

In the title mol-ecular salt, (C12H14N2)[CoCl4], the dihedral angle between the pyridine rings of the cation is 52.46 (9)° and the N-C-C-N torsion angle is -128.78 (14)°, indicating that the ring nitro-gen atoms are in anti-clinal conformation. The Cl-Co-Cl bond angles in the anion span the range 105.46 (3)-117.91 (2)°. In the extended structure, the cations and anions are linked by cation-to-anion N-H⋯Cl and C-H⋯Cl inter-actions, facilitating the formation of R 4 4(18) and R 4 4(20) ring motifs. Furthermore, the crystal structure features weak anion-to-cation Cl⋯π inter-actions [Cl⋯π = 3.4891 (12) and 3.5465 (12) Å]. Hirshfeld two-dimensional fingerprint plots revealed that the most significant inter-actions are Cl⋯H/H⋯Cl (45.5%), H⋯H (29.0%), Cl⋯C/C⋯Cl (7.8%), Cl⋯N/N⋯Cl (3.5%), Cl⋯Cl (1.4) and Co⋯H (1%) contacts.

Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.

This study presents the synthesis, characterization and Hirshfeld surface analysis of a small organic ammonium salt, C2H7BrN+·Br-. Small cations like the one in the title compound are considered promising components of hybrid perovskites, crucial for optoelectronic and photovoltaic applications. While the incorporation of this organic cation into various hybrid perovskite structures has been explored, its halide salt counterpart remains largely uninvestigated. The obtained structural results are valuable for the synthesis and phase analysis of hybrid perovskites. The title compound crystallizes in the solvent-free form in the centrosymmetric monoclinic space group P21/c, featuring one organic cation and one bromide anion in its asymmetric unit, with a torsion angle of -64.8 (2)° between the ammonium group and the bromine substituent, positioned in a gauche conformation. The crystal packing is predominantly governed by Br⋯H inter-actions, which constitute 62.6% of the overall close atom contacts.

Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2H-chromen-4-yl penta-noate.

In the title compound, C14H14O4, the dihedral angle between the coumarin ring system (r.m.s deviation = 0.016 Å) and the penta-noate ring is 36.26 (8)°. A short intra-molecular C-H⋯O contact of 2.40 Šis observed. Hirshfeld surface analysis reveals that 46.1% of the inter-molecular inter-actions are from H⋯H contacts, 28.6% are from H⋯O/O⋯H contacts and 14.7% are from H⋯C/C⋯H.

Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allyl-thio)-pyridine and 1,2,4,5-tetra-fluoro-3,6-di-iodo-benzene.

The crystal structure of the title 2:1 mol-ecular complex between 2-(allyl-thio)-pyridine and 1,2,4,5-tetra-fluoro-3,6-di-iodo-benzene, C6F4I2·2C8H9NS, at 100 K has been determined in the monoclinic space group P21/c. The most noteworthy characteristic of the complex is the halogen bond between iodine and the pyridine ring with a short N⋯I contact [2.8628 (12) Å]. The Hirshfeld surface analysis shows that the hydrogen⋯hydrogen contacts dominate the crystal packing with a contribution of 32.1%.

Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thio-phen-2-yl)cyclo-hex-3-ene-1,3-di-carboxyl-ate.

In the title compound, C19H17NO5S, the cyclo-hexene ring adopts nearly an envelope conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions connect the mol-ecules by forming layers parallel to the (010) plane. According to the Hirshfeld surface analysis, H⋯H (36.9%), O⋯H/H⋯O (31.0%), C⋯H/H⋯C (18.9%) and S⋯H/H⋯S (7.9%) inter-actions are the most significant contributors to the crystal packing.

The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenyl-sulfon-yl)-1H-indole derivatives.

Three new 1H-indole derivatives, namely, 2-(bromo-meth-yl)-3-methyl-1-(phenyl-sulfon-yl)-1H-indole, C16H14BrNO2S, (I), 2-[(E)-2-(2-bromo-5-meth-oxy-phen-yl)ethen-yl]-3-methyl-1-(phenyl-sulfon-yl)-1H-indole, C24H20BrNO3S, (II), and 2-[(E)-2-(2-bromo-phen-yl)ethen-yl]-3-methyl-1-(phenyl-sulfon-yl)-1H-indole, C23H18BrNO2S, (III), exhibit nearly orthogonal orientations of their indole ring systems and sulfonyl-bound phenyl rings. Such conformations are favourable for inter-molecular bonding involving sets of slipped π-π inter-actions between the indole systems and mutual C-H⋯π hydrogen bonds, with the generation of two-dimensional monoperiodic patterns. The latter are found in all three structures, in the form of supra-molecular columns with every pair of successive mol-ecules related by inversion. The crystal packing of the compounds is additionally stabilized by weaker slipped π-π inter-actions between the outer phenyl rings (in II and III) and by weak C-H⋯O, C-H⋯Br and C-H⋯π hydrogen bonds. The structural significance of the different kinds of inter-actions agree with the results of a Hirshfeld surface analysis and the calculated inter-action energies. In particular, the largest inter-action energies (up to -60.8 kJ mol-1) are associated with pairing of anti-parallel indole systems, while the energetics of weak hydrogen bonds and phenyl π-π inter-actions are comparable and account for 13-34 kJ mol-1.

Crystal structure and Hirshfeld surface of a penta-amine-copper(II) complex with urea and chloride.

The reaction of copper(II) oxalate and hexa-methyl-ene-tetra-mine in a deep eutectic solvent made of urea and choline chloride produced crystals of penta-amine-copper(II) dichloride-urea (1/1), [Cu(NH3)5]Cl2·CO(NH2)2, which was characterized by single-crystal X-ray diffraction. The complex contains discrete penta-amine-copper(II) units in a square-based pyramidal geometry. The overall structure of the multi-component crystal is dictated by hydrogen bonding between urea mol-ecules and amine H atoms with chloride anions.

Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxa-diazol-3-yl)amino]-3-bromo-1,1,1-tri-fluoro-but-3-en-2-one.

In the title compound, C6H4BrF3N4O2, the oxa-diazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, mol-ecular pairs are connected by N-H⋯N hydrogen bonds, forming dimers with an R 2 2(8) motif. The dimers are linked into layers parallel to the (10) plane by N-H⋯O hydrogen bonds. In addition, C-O⋯π and C-Br⋯π inter-actions connect the mol-ecules, forming a three-dimensional network. The F atoms of the tri-fluoro-methyl group are disordered over two sites in a 0.515 (6): 0.485 (6) ratio. The inter-molecular inter-actions in the crystal structure were investigated and qu-anti-fied using Hirshfeld surface analysis.

Crystal structure and Hirshfeld surface analysis of (Z)-4-oxo-4-{phen-yl[(thio-phen-2-yl)meth-yl]amino}-but-2-enoic acid.

In the title compound, C15H13NO3S, the mol-ecular conformation is stable with the intra-molecular O-H⋯O hydrogen bond forming a S(7) ring motif. In the crystal, mol-ecules are connected by C-H⋯O hydrogen bonds, forming C(8) chains running along the a-axis direction. Cohesion of the packing is provided by weak van der Waals inter-actions between the chains. A Hirshfeld surface analysis was undertaken to investigate and qu-antify the inter-molecular inter-actions. The thio-phene ring is disordered in a 0.9466 (17):0.0534 (17) ratio over two positions rotated by 180°.

Crystal structure characterization, Hirshfeld surface analysis, and DFT calculation studies of 1-(6-amino-5-nitro-naphthalen-2-yl)ethanone.

The title compound, C12H10N2O3, was obtained by the de-acetyl-ation reaction of 1-(6-amino-5-nitro-naphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The mol-ecule comprises a naphthalene ring system bearing an acetyl group (C-3), an amino group (C-7), and a nitro group (C-8). In the crystal, the mol-ecules are assembled into a two-dimensional network by N⋯H/H⋯N and O⋯H/H⋯O hydrogen-bonding inter-actions. n-π and π-π stacking inter-actions are the dominant inter-actions in the three-dimensional crystal packing. Hirshfeld surface analysis indicates that the most important contributions are from O⋯H/H⋯O (34.9%), H⋯H (33.7%), and C⋯H/H⋯C (11.0%) contacts. The energies of the frontier mol-ecular orbitals were computed using density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-TZVP level of theory and the LUMO-HOMO energy gap of the mol-ecule is 3.765 eV.

Crystal structure and Hirshfeld surface analysis of 3,3'-[ethane-1,2-diylbis(-oxy)]bis-(5,5-di-methyl-cyclo-hex-2-en-1-one) including an unknown solvate.

The title mol-ecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central -C-C- bond. The hexene ring adopts an envelope conformation. In the crystal, the mol-ecules are connected into dimers by C-H⋯O hydrogen bonds with R 2 2(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) inter-actions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.

The Association between Discrepancies in Parental Emotional Expressivity, Adolescent Loneliness and Depression: A Multi-Informant Study Using Response Surface Analysis.

Incongruent perceptions of parental emotional expressivity between parents and adolescents may signify relational challenges, potentially impacting adolescents' socioemotional adjustment. Direct evidence is still lacking and father-adolescent discrepancies are overlooked. This study employed a multi-informant design to investigate whether both mother-adolescent and father-adolescent discrepancies in perceptions of parental expressivity are related to adolescents' mental well-being, specifically focusing on loneliness and depression. Analyzing data from 681 families (mean age of adolescents = 15.5 years old, 51.2% girls, 40% only-children) in China revealed that adolescents tended to perceive paternal and maternal emotional expressivity more negatively than their parents, particularly fathers. Polynomial regression and response surface analysis showed significant links between parent-adolescent congruence and incongruence and adolescent loneliness. (In)Congruence between adolescents and mothers or fathers predicted later adolescent depression, mediated by adolescent loneliness and varied by the dimension of emotional expressivity. These findings provide insights into the roles of mothers' and fathers' emotional expressivity in shaping children's mental well-being during adolescence.

Combined effect of compassionate and uncompassionate self-responding on Chinese college students' mental health during the initial wave of the COVID-19 pandemic: a response surface analysis.

Background: The initial wave of the COVID-19 pandemic significantly deteriorated mental health, especially among college students. Self-compassion has demonstrated benefits for psychological outcomes such as depressive symptoms, life satisfaction, posttraumatic stress symptoms (PTSS), and posttraumatic growth (PTG). Notably, existing literature suggests that the protective and vulnerable aspects within the Self-Compassion Scale, namely, compassionate and uncompassionate self-responding (CSR and USR), can coexist within individuals and influence their mental health through various coexisting patterns. However, this process has not been sufficiently explored.Objective: This study aimed to explore the combined effects of CSR and USR on college students' depressive symptoms, life satisfaction, PTSS, and PTG during the initial wave of the pandemic.Method: In this cross-sectional study, 4450 Chinese college students (51.9% females, Mage = 20.58 years, SD = 1.49) completed self-report measures amid the COVID-19 pandemic's initial wave in 2020. Response surface analyses were utilised to investigate the combined effects of CSR and USR.Results: Simultaneously increased CSR and USR were associated with a slight increase in depressive symptoms, PTSS, and life satisfaction, but a substantial increase in PTG. Conversely, increased CSR and decreased USR were associated with a considerable decrease in depressive symptoms and PTSS, a significant increase in life satisfaction, and a moderate increase in PTG.Conclusions: CSR and USR demonstrated protective and vulnerable impacts, respectively. It is imperative to analyse their combined effects as an interactive system and consider the specific characteristics of different psychological responses.

Increased CSR and decreased USR were associated with less depressive symptoms and PTSS as well as more life satisfaction.CSR mitigated the negative effects of USR on depressive symptoms, life satisfaction, and PTSS.Simultaneously increased CSR and USR were associated with a substantial increase in PTG.

An XPS Study of Electrolytes for Li-Ion Batteries in Full Cell LNMO vs Si/Graphite.

Two different types of electrolytes (co-solvent and multi-salt) are tested for use in high voltage LiNi0.5Mn1.5O4||Si/graphite full cells and compared against a carbonate-based standard LiPF6 containing electrolyte (baseline). Ex situ postmortem XPS analysis on both anodes and cathodes over the life span of the cells reveals a continuously growing SEI and CEI for the baseline electrolyte. The cells cycled in the co-solvent electrolyte exhibited a relatively thick and long-term stable CEI (on LNMO), while a slowly growing SEI was determined to form on the Si/graphite. The multi-salt electrolyte offers more inorganic-rich SEI/CEI while also forming the thinnest SEI/CEI observed in this study. Cross-talk is identified in the baseline electrolyte cell, where Si is detected on the cathode, and Mn is detected on the anode. Both the multi-salt and co-solvent electrolytes are observed to substantially reduce this cross-talk, where the co-solvent is found to be the most effective. In addition, Al corrosion is detected for the multi-salt electrolyte mainly at its end-of-life stage, where Al can be found on both the anode and cathode. Although the co-solvent electrolyte offers superior interface properties in terms of the limitation of cross-talk, the multi-salt electrolyte offers the best overall performance, suggesting that interface thickness plays a superior role compared to cross-talk. Together with their electrochemical cycling performance, the results suggest that multi-salt electrolyte provides a better long-term passivation of the electrodes for high-voltage cells.

Discrepancies in Parent-Child Perception of Parental Control and Associations with Children's Anxiety: The Buffering Effect of Parent-Child Closeness.

Previous research has predominantly relied on single-informant reports to establish the association between parental control and children's anxiety. However, there remains ambiguity regarding the extent to which discrepancies in parent-child reports of parental control are related to children anxiety. This study examined parent-child perceived discrepancies in parental control and their association with children's anxiety, along with the moderated effect of parent-child closeness through cross-sectional and prospective analysis. The sample consisted of 790 children (Mage = 11.34, SD = 6.73, 45.60% for girls), with 741 father-child dyads and 760 mother-child dyads included. Data were analyzed using polynomial regressions with response surface analysis. The results indicated that children tended to perceive higher levels of parental psychological control and lower levels of behavioral control compared to their parents' perceptions. In the cross-sectional analysis, a significant association between greater incongruence in psychological/behavioral control and higher levels of children's anxiety at T1 was observed exclusively in father-child dyads. In prospective analysis, for both father-child and mother-child dyads, congruence in higher levels of psychological control was associated with higher levels of children's anxiety at T2, while congruence in higher levels of behavioral control was associated with lower levels of children's anxiety at T2. Additionally, greater incongruence in psychological/behavioral control was linked to higher levels of children's anxiety at T2. Furthermore, mother-child closeness emerged as a significant moderator such that perceived incongruence in psychological/behavioral control could not affect children's anxiety at T2 in the high mother-child closeness condition. These findings highlight the significance of considering parent-child congruence and incongruence when examining the impact of parental control on children's anxiety.

Social support and family resilience among Chinese people receiving maintenance hemodialysis: A polynomial regression and response surface analysis explaining psychological resilience.

Psychological resilience plays an important role in overcoming emotional distress among people receiving maintenance hemodialysis (MHD). This study aimed to investigate how social support and family resilience interact to influence psychological resilience among Chinese people receiving MHD. This was a prospective longitudinal study with three time points: baseline (T1), 3 months (T2), and 6 months (T3) later. A convenience sample of 252 participants (67.1% male; 57.6 ± 13.8 years of age) from Zhejiang Province, China, who completed baseline measures of social support, family resilience, and psychological resilience, were further assessed for psychological resilience at T2 and T3. Polynomial regression (PR) and response surface analysis (RSA) were used to analyze the data. At all time points, and in the case of agreement between social support and family resilience, the combined effect of both variables manifested as a positive linear association with psychological resilience. Instead, at baseline, and in case of disagreement, the same combined effect manifested as a negative linear relationship related to psychological resilience. The findings highlighted the importance of considering the conjoint influence of social support and family resilience when developing interventions to improve the psychological resilience of people receiving MHD.

Assessing brain neuroplasticity: Surface morphometric analysis of cortical changes induced by Quadrato motor training.

Morphological markers for brain plasticity are still lacking and their findings are challenged by the extreme variability of cortical brain surface. Trying to overcome the "correspondence problem," we applied a landmark-free method (the generalized procrustes surface analysis (GPSA)) for investigating the shape variation of cortical surface in a group of 40 healthy volunteers (i.e., the practice group) subjected to daily motor training known as Quadrato motor training (QMT). QMT is a sensorimotor walking meditation that aims at balancing body, cognition, and emotion. More specifically, QMT requires coordination and attention and consists of moving in one of three possible directions on corners of a 50 × 50 cm2. Brain magnetic resonance images (MRIs) of practice group (acquired at baseline, as well as after 6 and 12 weeks of QMT), were 3D reconstructed and here compared with brain MRIs of six more volunteers never practicing the QMT (naïve group). Cortical regions mostly affected by morphological variations were visualized on a 3D average color-scaled brain surface indicating from higher (red) to lower (blue) levels of variation. Cortical regions interested in most of the shape variations were as follows: (1) the supplementary motor cortex; (2) the inferior frontal gyrus (pars opercolaris) and the anterior insula; (3) the visual cortex; (4) the inferior parietal lobule (supramarginal gyrus and angular gyrus). Our results show that surface morphometric analysis (i.e., GPSA) can be applied to assess brain neuroplasticity processes, such as those stimulated by QMT.

Birth expectations, birth experiences and childbirth-related post-traumatic stress symptoms in mothers and birth companions: Dyadic investigation using response surface analysis.

OBJECTIVES: During the perinatal period, women and their birth companions form expectations about childbirth. We aimed to examine whether a mismatch between birth expectations and experiences predict childbirth-related post-traumatic stress symptoms (CB-PTSS) for mothers and birth companions. We also explored the influence of the mismatch between mothers' and birth companions' expectations/experiences on CB-PTSS. DESIGN: Dyadic longitudinal data from the Self-Hypnosis IntraPartum Trial. METHODS: Participants (n = 469 mothers; n = 358 birth companions) completed questionnaires at 27 and 36 weeks of gestation and 2 and 6 weeks post-partum. We used the measures of birth expectations (36 weeks gestation), birth experiences (2 weeks post-partum) and CB-PTSS (6 weeks post-partum). RESULTS: Correlations revealed that birth expectations were associated with experiences for both mothers and birth companions but were not consistently associated with CB-PTSS. Birth experiences related to CB-PTSS for both mothers and birth companions. The response surface analysis results showed no support for the effect of a mismatch between expectations and experiences on CB-PTSS in mothers or birth companions. Similarly, a mismatch between mothers' and birth companions' expectations or experiences was unrelated to CB-PTSS. CONCLUSIONS: Following previous literature, birth expectations were associated with experiences, and experiences were associated with CB-PTSS. By testing the effect of the match between birth experiences and expectations using an advanced statistical method, we found that experiences play a more substantial role than the match between experiences and expectations in CB-PTSS. The impact of birth experiences on CB-PTSS highlights the importance of respectful and supportive maternity care.