Crystallography Open Database

Information card for entry 1513163

Preview

Coordinates	1513163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 O8 S
Calculated formula	C7 H6 O8 S
SMILES	S(=O)(=O)(O)c1cc(C(=O)O)c(O)cc1.O.O
Title of publication	NPhysical optical properties and crystal structures of organic 5-sulfosalicylatestheoretical and experimental study
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Molecular Structure
Year of publication	2011
Journal volume	1003
Pages of publication	1 - 9
a	6.925 ± 0.002 Å
b	6.967 ± 0.002 Å
c	11.48 ± 0.003 Å
α	83.184 ± 0.008°
β	74.285 ± 0.008°
γ	70.771 ± 0.008°
Cell volume	503.2 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.2337
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513163.cif
91916	2013-12-19	cif/1/51/31/ Fixing bibliographies for CIFs 1513163-1513172: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513163.cif
91798	2013-12-13	cif/ Adding structures of 1513163 via cif-deposit CGI script.	1513163.cif