Crystallography Open Database

Information card for entry 1519962

1519961 << 1519962 >> 1519963

Preview

Coordinates	1519962.cif

Structure parameters

Chemical name	Imidazolium toluene-4-sulphonate
Formula	C10 H12 N2 O3 S
Calculated formula	C10 H12 N2 O3 S
SMILES	c1(ccc(cc1)S(=O)(=O)[O-])C.c1[nH]cc[nH+]1
Title of publication	Imidazolium 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	565
a	7.9081 ± 0.0008 Å
b	5.687 ± 0.0006 Å
c	24.117 ± 0.002 Å
α	90°
β	98.322 ± 0.007°
γ	90°
Cell volume	1073.2 ± 0.18 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1235
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
255804 (current)	2020-09-02	cif/1/51/99/ Fixing systematic chemical name of entry 1519962 according to the publication title.	1519962.cif
176428	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.	1519962.cif
137346	2015-05-26	cif/ Adding structures of 1519962 via cif-deposit CGI script.	1519962.cif