Crystallography Open Database

Information card for entry 1519970

1519969 << 1519970 >> 1519971

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Coordinates	1519970.cif

Structure parameters

Chemical name	Methylammonium toluene-4-sulphonate
Formula	C8 H13 N O3 S
Calculated formula	C8 H13 N O3 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)[O-].C[NH3+]
Title of publication	Methylammonium toluene-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	568
a	23.756 ± 0.0012 Å
b	7.1036 ± 0.0004 Å
c	5.6944 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	960.95 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1519970.cif
137354	2015-05-26	cif/ Adding structures of 1519970 via cif-deposit CGI script.	1519970.cif