Crystallography Open Database

Information card for entry 1519963

1519962 << 1519963 >> 1519964

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Coordinates	1519963.cif

Structure parameters

Chemical name	Ethanol-2-ammonium naphthalenesulphonate
Formula	C12 H15 N O4 S
Calculated formula	C12 H15 N O4 S
SMILES	c1c(ccc2ccccc12)S(=O)(=O)[O-].C(C[NH3+])O
Title of publication	Ethanol-2-ammonium naphthalenesulphonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	567
a	13.7465 ± 0.0012 Å
b	8.6976 ± 0.0008 Å
c	10.329 ± 0.0006 Å
α	90°
β	97.361 ± 0.005°
γ	90°
Cell volume	1224.77 ± 0.17 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	0.1242
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1519963.cif
137347	2015-05-26	cif/ Adding structures of 1519963 via cif-deposit CGI script.	1519963.cif