Crystallography Open Database

Information card for entry 7216126

Preview

Coordinates	7216126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 N2 O3 S
Calculated formula	C8 H8 N2 O3 S
SMILES	S=C(OC)Nc1ccc(N(=O)=O)cc1
Title of publication	Prevalence of the thioamide {⋯H‒N‒CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides
Authors of publication	Ho, Soo Yei; Bettens, Ryan P. A.; Dakternieks, Dainis; Duthie, Andrew; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	113
Pages of publication	682
a	7.334 ± 0.0006 Å
b	7.6604 ± 0.0006 Å
c	16.1964 ± 0.0011 Å
α	90°
β	95.632 ± 0.002°
γ	90°
Cell volume	905.54 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180492 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216126.cif
114353	2014-05-23	cif/ Adding structures of 7216126, 7216127, 7216128, 7216129 via cif-deposit CGI script.	7216126.cif