Crystallography Open Database

Information card for entry 1549208

Preview

Coordinates	1549208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 O5 S
Calculated formula	C9 H16 O5 S
SMILES	S(=O)(=O)([O-])c1cc(c(cc1C)C)C.[OH3+].O
Title of publication	Synthesis, structure and proton conductivity of 2,4,5-trimethylbenzenesulfonic acid dihydrate
Authors of publication	Pisareva, A. V.; Shilov, G. V.; Karelin, A. I.; Pisarev, R. V.; Shilova, I. A.; Dobrovolsky, Yu A.; Aldoshin, S. M.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	9
Pages of publication	7428
a	7.7445 ± 0.0003 Å
b	7.536 ± 0.0003 Å
c	9.9477 ± 0.0004 Å
α	90°
β	92.123 ± 0.004°
γ	90°
Cell volume	580.17 ± 0.04 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0337
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230440 (current)	2019-11-17	cif/ Updating files of 1549208 Original log message: Adding full bibliography for 1549208.cif.	1549208.cif
207239	2018-04-05	cif/ Adding structures of 1549208 via cif-deposit CGI script.	1549208.cif