Crystallography Open Database

Information card for entry 2101541

Preview

Coordinates	2101541.cif
Original IUCr paper	HTML

Structure parameters

Formula	C10 H17 K N O6.5 S2
Calculated formula	C10 H17 K N O6.5 S2
SMILES	[K+].S(=O)(=O)([O-])c1c(S(=O)(=O)[O-])cccc1.O.[N+](C)(C)(C)C
Title of publication	Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?
Authors of publication	Nagel, N.; Eller, P.; Bock, H.
Journal of publication	Acta Crystallographica Section B
Year of publication	1996
Journal volume	52
Journal issue	3
Pages of publication	562 - 568
a	10.891 ± 0.002 Å
b	6.657 ± 0.002 Å
c	21.212 ± 0.003 Å
α	90°
β	101.64 ± 0.02°
γ	90°
Cell volume	1506.3 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.1057
Weighted residual factors for significantly intense reflections	0.0931
Goodness-of-fit parameter for all reflections	1.047
Goodness-of-fit parameter for significantly intense reflections	1.109
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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