Results 141 to 150 of about 26,745,674 (243)

PrimeXP: Python retro‐interactive model editor, inspired by XP

Journal of Applied Crystallography, EarlyView.
PrimeXP is a modern Python/OpenGL re‐interpretation of George Sheldrick's classic model editing, analysis and publication‐quality graphics preparation program XP.PrimeXP is an open‐source Python/OpenGL interactive molecular graphics and analysis program, ostensibly for small‐molecule crystallography, that was inspired by George Sheldrick's classic XP ...
Sean Parkin
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of dimethyl(phenyl)phosphine sulfide

Acta Crystallographica Section E Crystallographic Communications
The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and 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%).
Robin Risken, Yasin Mehmet Kuzu, Annika Schmidt, Carsten Strohmann   +3 more
openaire   +3 more sources

Analysis of cation‐π interactions using quantum chemistry and statistical analysis of high‐resolution protein structures

The FEBS Journal, EarlyView.
Shown is a typical detail of a high‐resolution crystal structure (PDB ID 1B5E, chain A) showing the nearness of a phenylalanine residue, Phe24, and a lysine residue, Lys32, that are not engaged in the proposed cation–π interaction. The study statistically examines charged residues near phenylalanine's aromatic ring, supported by quantum chemical ...
Hessel Poelman, Jochen Eeckhoudt, Kanin Wichapong, Gert Vriend, Esther Lutgens, Mercedes Alonso, Gerry A. F. Nicolaes   +6 more
wiley   +1 more source

Selective Adsorption of o‐Xylene From all C8 Aromatics via Secondary Connectivity Manipulation in B←N Frameworks

Angewandte Chemie, Volume 138, Issue 42, 12 October 2026.
A programmed assembly strategy based on secondary connectivity integration allows modulating the B←N framework (BNF) microenvironment. Beyond possessing improved stability, the resulting BNFs achieve highly selective adsorption of o‐xylene from all C8 aromatics.
Xiang‐Shuai Li, Yizhou Wang, Wing‐Laam Luk, Jieying Hu, Rong Fu, Zhao Zhang, Zenan Chen, Jian Zhao, Wan Chan, Yangjian Quan   +9 more
wiley   +2 more sources

3-Benzyloxybenzaldehyde: Ab initio powder structure determination and Hirshfeld surface analysis

, 2013
The crystal structure of 3-benzyloxybenzyldehyde (2) has been determined from laboratory X-ray powder diffraction data. The DFT optimized molecular geometry in 2 agrees closely with that obtained from the X-ray study.
Chattopadhyay, Basab, Mukherjee, Monika, Mukherjee, Alok Kumar, Das, Uday   +3 more
core   +1 more source

From Charge‐Transfer Adducts to (Tri)Halide‐Templated Supramolecular Cages: Covalent vs Ionic Products in the Reactions of Pyridin‐4‐ylthio‐Substituted Tetrathiafulvalene With Dihalogens and Interhalogens

Chemistry – A European Journal, Volume 32, Issue 41, 3 November 2026.
The reactions between tetra(pyridin‐4‐ylthio)tetrathiafulvalene and Br2/I2/ICl/IBr led to a variety of products, including a rare example of neutral 1:4 CT adduct and ionic products showing supramolecular cage motifs at (tri)halide templates. The nature of the reaction products was elucidated based on XRD analysis, Raman spectroscopy and QTAIM, NCI ...
Anna Caria, Stéphane A. Baudron, M. Carla Aragoni, Vito Lippolis, Anna Pintus, Enrico Podda, Massimiliano Arca   +6 more
wiley   +1 more source

Activating Triplet Excitons in COFs via Layer‐Bridging Co Single Atoms for Photocatalytic H2O2 Production and Tandem C─N Coupling

Angewandte Chemie, Volume 138, Issue 42, 12 October 2026.
This work demonstrates a layer‐bridging coordination strategy of Co single atoms in COFs that promotes the formation and utilization of triplet excited states. The introduction of Co single atoms induces pronounced energy‐level splitting and enhanced spin–orbit coupling, facilitating the generation of 1O2 and O2•– for efficient photocatalytic H2O2 ...
Guoen Tang, Jianjun Zhang, Guijie Liang, Jinfeng Zhang, Chuanbiao Bie, Jiaguo Yu, Hermenegildo García   +6 more
wiley   +2 more sources

Crystal structure and Hirshfeld surface analysis of poly[[di-μ3-glycine-lithium] perchlorate]

, 2019
In the title salt, {[Li(C2H5NO2)2]ClO4}n, the Li+ cation is coordinated by four carboxylate oxygen atoms of the glycine molecules with a distorted tetrahedral geometry.
Subbiah Thamotharan, Janani S. Mohan, Palanisamy Revathi, Thangavelu Balakrishnan, Kandasamy Ramamurthi   +4 more
core   +1 more source

Multi‐Scale Investigation of Supramolecular Organogels Assembled From Pt(II)‐Salphen Complexes

Chemistry – A European Journal, Volume 32, Issue 41, 3 November 2026.
A family of Pt(II)‐salphen complexes with long alkyl chains is investigated as low‐molecular‐weight organogelators. Multi‐scale characterization of their supramolecular gels reveals how the chain length, Pt‐Pt interactions, and π–π stacking direct self‐assembly and tune gel mechanics.
Pablo Msellem, Davide Condotta, Lise‐Marie Chamoreau, Mickaël Pomes‐Hadda, Nathan J. Van Zee, Cédric Lorthioir, Clément Guibert, Guillaume Vives   +7 more
wiley   +1 more source

Synthesis, characterization and hirshfeld surface analysis of a 2-thiophene acetic acid derivative

, 2015
N,N `-dicyclohexylcarbamoyl-2-(thiophen-2-yl)acetamide (C19H28N2 O2S), was prepared using 1,3-dicyclohexylurea. The compound has been characterized by IR, and single-crystal X-ray diffraction followed by a detailed Hirshfeld surface analysis.
Chakravarthy, M. P., Rani, N. L., Mohana, K. N., Latha Rani, N., Sridhar, M. A., Lokanath, N. K.   +5 more
core   +1 more source