Results 61 to 70 of about 26,745,674 (243)

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C13H16N4S (DAMP-DMB), was synthesized through the reaction of 2,4-dimethylbenzyl chloride with diaminopyrimidine-thiol. Single-crystal X-ray diffraction analysis confirmed that the compound crystallizes in the monoclinic crystal ...
Gulrukh Salieva, Tursunali Kholikov, Rasul Ya Okmanov, Alimjon Matchanov, Khamid U Khodjaniyazov, Shakhnoza Kadirova, Batirbay Torambetov   +6 more
doaj   +1 more source

(2Z)-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2 core consolidated by an intramolecular hydroxy-O—H...O(carbonyl) hydrogen bond.
Sze-Ling Lee, Ai Ling Tan, David J. Young, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +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

Anchor Engineering of Hole‐Selective Enamine‐Based Self‐Assembling Monolayers for Perovskite Solar Cells

Advanced Science, EarlyView.
This work presents novel enamine‐based self‐assembling monolayers with engineered anchoring groups as hole‐selective contacts for inverted perovskite solar cells. The conjugated molecular design suppresses interfacial defects, optimizes charge extraction, and prevents aggregation.
Deimante Krisiune, Yuxuan Yang, Yongde Xu, Hao Tian, Chuanxiao Xiao, Jianxing Xia, Mahan Saberi Zafarghandi, Ali Keshavarz Mohammadian, Negar Ashari Astani, Kasparas Rakstys, Yi Zhang, Vytautas Getautis   +11 more
wiley   +1 more source

1-{(E)-[(2E)-3-(4-Methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C15H10I2O, is a halogenated chalcone formed from two iodine substituted rings, one para-substituted and the other meta-substituted, linked through a prop-2-en-1-one spacer.
Kieran J. Spruce, Charlie L. Hall, Jason Potticary, Natalie E. Pridmore, Matthew E. Cremeens, Gemma D. D'ambruoso, Masaomi Matsumoto, Gabrielle I. Warren, Stephen D. Warren, Simon R. Hall   +9 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexachloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2021
The molecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C—C bond. A kink in the molecule is defined by a torsion angle of −169.86 (15)° about this central bond of the alkyl ...
Aygun I. Alikhanova, Zeliha Atioğlu, Mehmet Akkurt, Sixberth Mlowe   +3 more
doaj   +1 more source

Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

, 2018
A new polymorphic form of diaquaiminodiacetatonickel(ii) is structurally characterized by a detailed analysis of Hirshfeld surface and further analysed by DFT and QTAIM calculations.
Antonio Frontera, Saikat Kumar Seth, Antonio Bauzá   +2 more
core   +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

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