Results 51 to 60 of about 4,722,216 (249)

Redetermination of germacrone type II based on single-crystal X-ray data

IUCrData
The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented.
Florian Meurer, Michael Bodensteiner, Iliyan Kolev   +2 more
doaj   +1 more source

Computationally Evidence‐Grounded Sequence‐First Design of Peptide Binders

Advanced Science, EarlyView.
BOND‐PEP enables controllable, sequence‐first peptide binder design by grounding generation in binding evidence retrieved for each target. It uses topology‐conditioned message passing to integrate relevant peptide examples with the target protein sequence, forming a residue‐level representation that guides the generation of diverse, target‐specific ...
Wenze Ding
wiley   +1 more source

(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates an S(6) ring motif. In the crystal, molecules are
Amzar Ahlami Abdullah, Nur Hafiq Hanif Hassan, Suhana Arshad, Nuridayanti Che Khalib, Ibrahim Abdul Razak   +4 more
doaj   +1 more source

Aggregation‐Controlled Triplet Exciton Regulation Enables Single‐Emitter Color‐Evolving Afterglow

Advanced Science, EarlyView.
A single‐emitter system based on DTP‐R luminophores enables time‐evolving afterglow through aggregation‐regulated excited‐state dynamics. The coexistence and suppression of delayed fluorescence and phosphorescence are controlled via concentration tuning and host‐guest engineering, revealing the RISC origin of delayed fluorescence and enabling ...
Yu Zhang, Zonghang Liu, Gian Albert Alfani, Xilong Wei, Yue Zhang, Ziyu Cui, Yi Lu, Yixuan Chen, Dan Liu, Lin Lu, Zihao Deng, Shuyu Xue, Parvej Alam, Zheng Zhao, Ben Zhong Tang   +14 more
wiley   +1 more source

Molecular Engineering of a Mixed‐Spacer System Toward High‐Performance Polycarbazole Anion‐Exchange Membranes

Angewandte Chemie, EarlyView.
Mixed‐spacer polycarbazole membranes balance conductivity, swelling, and stability by tuning hydration and ionic connectivity. The optimized membrane reaches 184 mS cm−1 hydroxide conductivity and 2.51 W cm−2 peak power density, offering a promising strategy for high‐performance ether‐free AEMs.
Hao Liu, Yingdan Cui, Chanikya D. Jayawardana, Mohammed Al Murisi, Hai Zhao, Md Waliullah Hossain, Zhitao Hu, Cem Arkun, Iftikhar Ahmad, Qi Wang, Sophya Garashchuk, William Mustain, Chuanbing Tang   +12 more
wiley   +2 more sources

Methyl 5-chloro-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate: structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C10H8ClNO5S, which has potential analgesic activity, crystallizes in space group P21/n. The benzothiazine ring system adopts an intermediate form between sofa and twist-boat conformations.
Svitlana V. Shishkina, Lidiya A. Petrushova, Kateryna O. Burian, Andrii I. Fedosov, Igor V. Ukrainets   +4 more
doaj   +1 more source

Synthesis, Structure and Hirshfeld Surface Analysis of a New Iron Complex [Fe(N4Py)(tcnspr)] (tcnspr)

, 2021
International audienceWe report the synthesis, crystal structure and Hirshfeld surface analysis of Fe(II) complex based on a pentadentate N4Py (N4Py = N,N-bis(2-pyridylmethyl)-N-(bis-2-pyridylmethyl)amine) and polynitrile tcnspr (1,1,3,3-tetracyano-2 ...
Jelsch, Christian, Setifi, Zouaoui, Setifi, Fatima, Dege, Necmi, Ferjani, Hela, Glidewell, Christopher, Christian Jelsch, Hela Ferjani, Zouaoui Setifi, Christopher Glidewell, Necmi Dege, Fatima Setifi   +11 more
core   +1 more source

Redefining the Minimal Editable Unit of Supramolecular Synthons: A 1→2 Lattice‐Editing Strategy in Ternary Multicomponent Crystals

Advanced Science, EarlyView.
Inspired by skeletal editing, we propose a lattice‐editing strategy that extends the minimal editable unit in supramolecular crystals from individual components to local supramolecular structural units, enabling non‐stoichiometric one‐to‐many substitution while preserving the parent lattice architecture.
Zheng Lin, Honglei Xia, Min Li, Ruihui Wang, Ying Wang, Xiaoyu Feng, Mingjing Tang, Yuan Zhang, Qinghua Zhang   +8 more
wiley   +1 more source

Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

, 2011
Hirshfeld surface analysis of the `ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations
Jerry L. Atwood, Iyer, K. Swaminathan, Atwood, Jerry L., Dalgarno, Scott J.; id_orcid, Colin L. Raston, Martin, Adam D., Bond, Charles S., Charles S. Bond, K. Swaminathan Iyer, Sobolev, Alexandre N., Boulos, Ramiz A., Adam D. Martin, Ramiz A. Boulos, Scott J. Dalgarno, Raston, Colin L., Alexandre N. Sobolev   +15 more
core   +1 more source

Synergistic Integration of Fe–N4 Single‐Atom Sites and Directionally Aligned Electrode Architecture for High‐Performance Lithium–Sulfur Batteries

Advanced Science, EarlyView.
A directionally ice‐templated sulfur cathode integrated with atomically dispersed Fe–N4 catalytic sites is developed for high‐performance lithium–sulfur batteries. The structure–catalysis synergy accelerates Li+ transport and polysulfide conversion, leading to high sulfur utilization and stable long‐term cycling performance.
Lin Shen, Yijia Zou, Yuming Wang, Erya Gao, Christopher S. Allen, Tianyi Zhang, Stephen J. Skinner, Nigel P. Brandon, Chun Huang   +8 more
wiley   +1 more source