Crystallography Open Database

Information card for entry 8105310

Preview

Coordinates	8105310.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-((R)-methyl(oxo)((S)-1-(6-(trifluoromethyl)pyridin-3-yl)ethyl)- <i>\V</i>^6^-sulfanylidene)cyanamide
Formula	C10 H10 F3 N3 O S
Calculated formula	C10 H10 F3 N3 O S
SMILES	c1(ccc(cn1)[C@@H](C)[S@@](C)(=NC#N)=O)C(F)(F)F.c1(ccc(cn1)[C@H](C)[S@](C)(=NC#N)=O)C(F)(F)F
Title of publication	Crystal structure of N-(methyl(oxo)(1-(6-(trifluoromethyl)pyridin-3-yl)ethyl)-λ6-sulfanylidene)cyanamide, C10H10F3N3OS
Authors of publication	Ning, Xu; Shi, Yun-Lian; Shi, Xu-Gen; Yang, Wen-Li; Peng, Da-Yong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	861 - 862
a	18.555 ± 0.01 Å
b	6.785 ± 0.004 Å
c	10.139 ± 0.005 Å
α	90°
β	105.86°
γ	90°
Cell volume	1227.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
275551 (current)	2022-05-19	cif/ Adding structures of 8105310 via cif-deposit CGI script.	8105310.cif