Crystallography Open Database

Information card for entry 1519977

1519976 << 1519977 >> 1519978

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Coordinates	1519977.cif

Structure parameters

Chemical name	Sodium aniline-2-sulphonate
Formula	C6 H6 N Na O3 S
Calculated formula	C6 H6 N Na O3 S
SMILES	[Na+].c1(c(cccc1)N)S(=O)(=O)[O-]
Title of publication	Sodium aniline-2-sulphonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	592
a	14.0939 ± 0.0006 Å
b	4.9227 ± 0.0002 Å
c	11.3731 ± 0.0005 Å
α	90°
β	97.321 ± 0.003°
γ	90°
Cell volume	782.63 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0716
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519977.cif
137361	2015-05-26	cif/ Adding structures of 1519977 via cif-deposit CGI script.	1519977.cif