Results 41 to 50 of about 18,341,611 (236)

Crystal structures of two (±)-exo-N-isobornylacetamides

Acta Crystallographica Section E: Crystallographic Communications, 2015
The title compounds consist of a bornane skeleton with attached acetamide, C12H21NO (±)-(1) {systematic name: (±)-N-[(1RS,2RS,4RS)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]acetamide}, and chloroacetamide, C12H20ClNO (±)-(2) {systematic name: (±)-2-chloro-
Dmitrijs Stepanovs, Daniels Posevins, Maris Turks   +2 more
doaj   +1 more source

Crystal structures of three N-(arylsulfonyl)-4-fluorobenzamides

Acta Crystallographica Section E: Crystallographic Communications, 2016
The crystal structures of three N-arylsulfonyl-4-fluorobenzamides, namely 4-fluoro-N-(2-methylphenylsulfonyl)benzamide, C14H12FNO3S, (I), N-(2-chlorophenylsulfonyl)-4-fluorobenzamide, C13H9ClFNO3S, (II), and N-(4-chlorophenylsulfonyl)-4-fluorobenzamide ...
P. A. Suchetan, S. Naveen, N. K. Lokanath, K. S. Srivishnu, G. M. Supriya, H. N. Lakshmikantha   +5 more
doaj   +1 more source

Improved real-space genetic algorithm for crystal structure and polymorph prediction [PDF]

, 2008
Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy.
M. I. J. Probert, N. L. Abraham, P. Debye   +2 more
core   +2 more sources

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures.

Journal of Chemical Theory and Computation, 2018
Using four different benchmark sets of molecular crystals, we establish the level of confidence for lattice energies estimated using CE-B3LYP model energies and experimental crystal structures. [ IUCrJ 2017 , 4 , 575 - 587 10.1107/S205225251700848X .] We
Sajesh P. Thomas, Peter R. Spackman, D. Jayatilaka, M. Spackman   +3 more
semanticscholar   +1 more source

Crystal structures of two triazola-dioxola-benzenacyclononaphanes

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the title compounds, C25H29BrN5O7, (I) [systematic name: (Z)-15-bromo-32,32-dimethyl-21-nitro-22,23,25,26,27,27a,33a,35,36,36a-decahydro-21H,61H-4,9-dioxa-2(3,2)-pyrrolizina-6(4,1)-triazola-3(5,6)-furo[2,3-d][1,3]dioxola-1(1,2)-benzenacyclononaphane],
Vijayan Viswanathan, Naga Siva Rao, Raghavachary Raghunathan, Devadasan Velmurugan   +3 more
doaj   +1 more source

Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship

IUCrJ, 2020
New Nd–Fe–B crystal structures can be formed via the elemental substitution of LA–T–X host structures, including lanthanides (LA), transition metals (T) and light elements, X = B, C, N and O.
Tien-Lam Pham, Duong-Nguyen Nguyen, Minh-Quyet Ha, Hiori Kino, Takashi Miyake, Hieu-Chi Dam   +5 more
doaj   +1 more source

Building crystal structures of conjugated polymers through X‐ray diffraction and molecular modeling

SmartMat, 2021
Crystal structure of conjugated molecules and polymers is fundamentally critical to understand their multilevel microstructures, carrier transport, and diverse functions. However, to determine the crystal structure of conjugated polymers is a significant
Ze‐Fan Yao, Qi‐Yi Li, Hao‐Tian Wu, Yi‐Fan Ding, Zi‐Yuan Wang, Yang Lu, Jie‐Yu Wang, Jian Pei   +7 more
doaj   +1 more source

Applied Symmetry for Crystal Structure Prediction

, 2019
This thesis presents an original open-source Python package called PyXtal (pronounced pi-crystal ) that generates random symmetric crystal structures for use in crystal structure prediction (CSP).
Fredericks, Scott William
core   +1 more source

Three-dimensional networks containing rectangular Sr-4 and Ba-4 units : synthesis, structure, bonding, and potential application for Ne gas separation [PDF]

, 2015
New porous three-dimensional metal-organic frameworks are synthesized that contain infinite chains of Srn and Ban rectangles. Their structures are elucidated by means of spectroscopic techniques such as nuclear magnetic resonance and Fourier transform ...
Anoop, Anakuthil, Bhattacharjee, Manish, Bultinck, Patrick, Chattaraj, Pratim K, Cooper, David L, Deb, Dibakar, Duley, Soma, Giri, Santanab, Mandal, Subhajit, Pan, Sudip, Radenkovic, Slavko   +10 more
core   +2 more sources

Crystal structures of two 6-(2-hydroxybenzoyl)-5H-thiazolo[3,2-a]pyrimidin-5-ones

Acta Crystallographica Section E: Crystallographic Communications, 2015
The title compounds, 6-(2-hydroxybenzyl)-5H-thiazolo[3,2-a]pyrimidin-5-one, C13H8N2O3S, (1), and 6-(2-hydroxybenzyl)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one, C14H10N2O3S, (2), were synthesized when a chromone-3-carboxylic acid, activated with ...
Ligia R. Gomes, John Nicolson Low, Fernando Cagide, Fernanda Borges   +3 more
doaj   +1 more source