Crystallography Open Database

Information card for entry 1519239

1519238 << 1519239 >> 1519240

Preview

Coordinates	1519239.cif

Structure parameters

Formula	C12 H12 N2 O2 S
Calculated formula	C12 H12 N2 O2 S
SMILES	S(=O)([O-])(=Nc1[nH+]cccc1)c1ccc(cc1)C
Title of publication	4-Methyl-N-(1H-pyridin-2-ylidene)-benzenesulfonamide
Authors of publication	Threlfall, Terry L.; Coles, Simon J.; Mayer, Thomas A.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	185
a	10.728 ± 0.002 Å
b	14.895 ± 0.003 Å
c	14.669 ± 0.003 Å
α	90°
β	103.2 ± 0.03°
γ	90°
Cell volume	2282.1 ± 0.8 Å³
Cell temperature	1510 ± 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	0.1272
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	1519239.cif
135559	2015-05-05	cif/ Adding structures of 1519239 via cif-deposit CGI script.	1519239.cif