Crystallography Open Database

Information card for entry 8102101

Preview

Coordinates	8102101.cif

Structure parameters

Chemical name	potassium 3-carboxy-4-hydroxybenzenesulfonate
Formula	C7 H11 K O9 S
Calculated formula	C7 H11 K O9 S
SMILES	[K+].S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O.O.O
Title of publication	Crystal structure of triaquapotassium 3-carboxy-4-hydroxybenzenesulfonate, K(H~2~O)~3~(C~7~H~5~SO~6~)
Authors of publication	Han, M.-L.; Du, Z.-X.; Wang, L.-Z.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2007
Journal volume	222
Journal issue	2
Pages of publication	131 - 132
a	7.3019 ± 0.0008 Å
b	7.3173 ± 0.0008 Å
c	11.9931 ± 0.0013 Å
α	87.66 ± 0.002°
β	81.889 ± 0.002°
γ	72.126 ± 0.001°
Cell volume	603.76 ± 0.11 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176728 (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 8.	8102101.cif
108257	2014-03-29	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102101.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102101.cif
12840	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102101 via cif-deposit CGI script.	8102101.cif