Crystallography Open Database

Information card for entry 1519987

1519986 << 1519987 >> 1519988

Preview

Coordinates	1519987.cif

Structure parameters

Chemical name	Toluidinium aniline-4-sulphonate
Formula	C13 H16 N2 O3 S
Calculated formula	C13 H16 N2 O3 S
SMILES	c1(ccc(cc1)N)S(=O)(=O)[O-].c1(ccc(cc1)C)[NH3+]
Title of publication	Toluidinium aniline-4-sulphonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	573
a	7.0493 ± 0.0004 Å
b	11.3995 ± 0.0005 Å
c	16.4313 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1320.39 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1076
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1519987.cif
137371	2015-05-26	cif/ Adding structures of 1519987 via cif-deposit CGI script.	1519987.cif