Crystallography Open Database

Information card for entry 1519958

1519957 << 1519958 >> 1519959

Preview

Coordinates	1519958.cif

Structure parameters

Chemical name	Aniline-4-sulphonic acid
Formula	C6 H7 N O3 S
Calculated formula	C6 H7 N O3 S
SMILES	c1(ccc(cc1)[NH3+])S(=O)(=O)[O-]
Title of publication	Aniline-4-sulphonic acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	552
a	5.7944 ± 0.0002 Å
b	7.4316 ± 0.0005 Å
c	15.9213 ± 0.001 Å
α	90°
β	96.289 ± 0.004°
γ	90°
Cell volume	681.47 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0589
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	1519958.cif
137342	2015-05-26	cif/ Adding structures of 1519958 via cif-deposit CGI script.	1519958.cif