Crystallography Open Database

Information card for entry 1519237

1519236 << 1519237 >> 1519238

Preview

Coordinates	1519237.cif

Structure parameters

Formula	C12 H12 N2 O2 S
Calculated formula	C12 H12 N2 O2 S
SMILES	S(=O)(=O)(N=c1[nH]ccc(c1)C)c1ccccc1
Title of publication	N-(4-Methyl-1H-pyridin-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	177
a	8.8098 ± 0.0018 Å
b	10.574 ± 0.002 Å
c	24.736 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2304.3 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1519237.cif
135557	2015-05-05	cif/ Adding structures of 1519237 via cif-deposit CGI script.	1519237.cif