Crystallography Open Database

Information card for entry 1519985

1519984 << 1519985 >> 1519986

Preview

Coordinates	1519985.cif
External links	PubChem

Structure parameters

Chemical name	Toluidinium toluene-4-sulphonate
Formula	C14 H17 N O3 S
Calculated formula	C14 H17 N O3 S
SMILES	c1(ccc(cc1)S(=O)(=O)[O-])C.c1(ccc(cc1)[NH3+])C
Title of publication	Toluidinium 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	569
a	5.6889 ± 0.0004 Å
b	8.9638 ± 0.0004 Å
c	13.2457 ± 0.0011 Å
α	90°
β	97.112 ± 0.003°
γ	90°
Cell volume	670.26 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519985.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.	1519985.cif
137369	2015-05-26	cif/ Adding structures of 1519985 via cif-deposit CGI script.	1519985.cif