Crystallography Open Database

Information card for entry 1519249

1519248 << 1519249 >> 1519250

Preview

Coordinates	1519249.cif
External links	PubChem

Structure parameters

Formula	C10 H11 N3 O2 S2
Calculated formula	C10 H11 N3 O2 S2
SMILES	N1N=C(C)SC1=NS(=O)(=O)c1ccc(cc1)C
Title of publication	4-Methyl-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	195
a	6.2197 ± 0.0012 Å
b	8.1201 ± 0.0016 Å
c	12.208 ± 0.002 Å
α	103.18 ± 0.03°
β	91.76 ± 0.03°
γ	104.15 ± 0.03°
Cell volume	579.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.054
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.669
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519249.cif
176729	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.	1519249.cif
135590	2015-05-06	cif/ Adding structures of 1519249 via cif-deposit CGI script.	1519249.cif