Crystallography Open Database

Information card for entry 2240978

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Structure parameters

Chemical name	Potassium (1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>)-1,2,3,4,5-pentahydroxypentane-1-sulfonate monohydrate
Formula	C5 H13 K O9 S
Calculated formula	C5 H13 K O9 S
SMILES	[K+].[O-]S(=O)(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O.O
Title of publication	Crystal structure of potassium (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate monohydrate
Authors of publication	Haines, Alan H.; Hughes, David L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	993 - 996
a	23.3536 ± 0.0005 Å
b	9.0434 ± 0.0002 Å
c	4.9939 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1054.69 ± 0.04 Å³
Cell temperature	139.9 ± 0.6 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240978.cif 2240978.hkl
153035	2015-08-07	cif/ hkl/ Adding structures of 2240978 via cif-deposit CGI script.	2240978.cif 2240978.hkl