Crystallography Open Database

Information card for entry 1519740

1519739 << 1519740 >> 1519741

Preview

Coordinates	1519740.cif

Structure parameters

Formula	C9 H9 N3 O2 S2
Calculated formula	C9 H9 N3 O2 S2
SMILES	S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1
Title of publication	4-Amino-N-thiazol-2-ylidenebenzene-sulfonamide (form III)
Authors of publication	Bingham, Ann L.; Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	397
a	17.448 ± 0.003 Å
b	8.498 ± 0.002 Å
c	15.511 ± 0.003 Å
α	90°
β	112.81 ± 0.03°
γ	90°
Cell volume	2120 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1024
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519740.cif
136959	2015-05-19	cif/ Adding structures of 1519740 via cif-deposit CGI script.	1519740.cif