Crystallography Open Database

Information card for entry 8104752

Preview

Coordinates	8104752.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diaquahydrogen 2,5-dimethylbenzenesulphonate
Chemical name	diaquahydrogen 2,5-dimethylbenzenesulphonate
Formula	C8 H14 O5 S
Calculated formula	C8 H14 O5 S
SMILES	S(=O)(=O)([O-])c1c(C)ccc(C)c1.[OH2][H][OH2]
Title of publication	The crystal structure of diaquahydrogen 2,5-dimethylbenzenesulphonate, C8H14O5S
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	511 - 513
a	6.3783 ± 0.0004 Å
b	8.263 ± 0.0005 Å
c	10.5891 ± 0.0007 Å
α	90°
β	90.877 ± 0.002°
γ	90°
Cell volume	558.02 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
273663 (current)	2022-03-11	cif/ Adding structures of 8104752 via cif-deposit CGI script.	8104752.cif