Crystallography Open Database

Information card for entry 1519282

1519281 << 1519282 >> 1519283

Preview

Coordinates	1519282.cif

Structure parameters

Formula	C9 H9 N3 O2 S2
Calculated formula	C9 H9 N3 O2 S2
SMILES	S1C(=NS(=O)(=O)c2ccccc2)NN=C1C
Title of publication	N-(5-Methyl-3H-[1,3,4]thiadiazol-2-ylidene)-benzenesulfonamide
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	190
a	6.5117 ± 0.0013 Å
b	7.9405 ± 0.0016 Å
c	11.213 ± 0.002 Å
α	75.67 ± 0.03°
β	86.6 ± 0.03°
γ	75.93 ± 0.03°
Cell volume	544.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519282.cif
135632	2015-05-06	cif/ Adding structures of 1519282 via cif-deposit CGI script.	1519282.cif