Crystallography Open Database

Information card for entry 1519279

1519278 << 1519279 >> 1519280

Preview

Coordinates	1519279.cif

Structure parameters

Formula	C10 H10 N4 O2 S
Calculated formula	C10 H10 N4 O2 S
SMILES	n1c(nccc1)NS(=O)(=O)c1ccc(N)cc1
Title of publication	4-Amino-N-pyrimidin-2-yl-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	186
a	13.681 ± 0.003 Å
b	5.8449 ± 0.0012 Å
c	14.859 ± 0.003 Å
α	90°
β	114.97 ± 0.03°
γ	90°
Cell volume	1077.1 ± 0.5 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	0.0527
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1519279.cif
135629	2015-05-06	cif/ Adding structures of 1519279 via cif-deposit CGI script.	1519279.cif