Results 11 to 20 of about 19,580,563 (395)
Generative Adversarial Networks for Crystal Structure Prediction [PDF]
ACS Central Science, 2020 The constant demand for novel functional materials calls for efficient strategies to accelerate the materials discovery, and crystal structure prediction is one of the most fundamental tasks along that direction.
Sungwon Kim +4 more
semanticscholar +1 more source
Science, 2020 Targeting a key enzyme in SARS-CoV-2 Scientists across the world are working to understand severe acute respiratory syndrome–coronavirus 2 (SARS-CoV-2), the virus that causes coronavirus disease 2019 (COVID-19). Zhang et al.
Linlin Zhang +8 more
semanticscholar +1 more source
Crystal structure of ruthenocenecarbonitrile [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 The molecular structure of ruthenocenecarbonitrile, [Ru(η5-C5H4C[triple-bond]N)(η5-C5H5)], exhibits point group symmetrym, with the mirror plane bisecting the molecule through the C[triple-bond]N substituent. The RuIIatom is slightly shifted from the η5-C5H4centroid towards the C[triple-bond]N substituent.
Strehler, Frank +2 more
openaire +5 more sources
Crystal structure of flucetosulfuron [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2017 The title compound, {systematic name: 1-[3-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)pyridin-2-yl]-2-fluoropropyl 2-methoxyacetate}, C18H22FN5O8S, is used as a herbicide (pyrimidinylsulfonylurea herbicide). The dihedral angle between the mean planes of the pyridine and pyrimidine rings is 86.90 (7)°.
Tae Ho Kim +3 more
openaire +4 more sources
Crystal structure of fenbuconazole [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 In the title compound, C19H17ClN4[systematic name: (RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chlorophenyl and triazole rings are 32.77 (5) and 32.97 (5)°, respectively.
Hyunjin Park +3 more
openaire +4 more sources
Crystal structure of fluroxypyr [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2016 In the title pyridine herbicide {systematic name: 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid}, C7H5Cl2FN2O3, the mean plane of the carboxylic acid substituent and the pyridyl ring plane subtend a dihedral angle of 77.5 (1)°. In the crystal, pairs of O—H...O hydrogen bonds form inversion dimers withR22(8) ring motifs.
Hyunjin Park +3 more
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Single crystal growth, structure and magnetic properties of Pr2Hf2O7 pyrochlore [PDF]
, 2016 Large single crystals of the pyrochlore Pr2Hf2O7 have been successfully grown by the floating zone technique using an optical furnace equipped with high power Xenon arc lamps.
Balakrishnan, Geetha +6 more
core +2 more sources
Crystal structure of mandipropamid [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 In the title compound, C23H22ClNO4(systematic name: (RS)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-ynyloxy)acetamide), an amide fungicide, the dihedral angle between the chlorobenzene and benzene rings is 65.36 (6)°.
Hyunjin Park +3 more
openaire +4 more sources
SHELXT – Integrated space-group and crystal-structure determination
Acta Crystallographica Section A: Foundations and Advances, 2015 SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.
G. Sheldrick
semanticscholar +1 more source
(2-Hydroxyphenyl)(4,2′:4′,4′′-terpyridin-6′-yl)methanone
IUCrData, 2020 The title compound, C22H15N3O2, can be described as a ketone with a phenol substituent and a terpyridine ligand coordinated to the carbonyl group. The three six-membered rings of the terpyridine ligand are not coplanar.
S. Devika +3 more
doaj +1 more source