Crystallography Open Database

Information card for entry 2006206

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Preview

Coordinates	2006206.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	7,8-Bis(2-pyridiniumthio)-7,8-dicarba-nido-undecaborate trifluoromethanesulfonate
Formula	C13 H20 B9 F3 N2 O3 S3
Calculated formula	C13 H20 B9 F3 N2 O3 S3
SMILES	S(c1cccc[nH+]1)[C]123[BH]456[BH]789[BH]%10%114[BH]4%129[BH]9%138[BH]157[BH2]39[BH]4%13[BH]%11%12[C]26%10Sc1cccc[nH+]1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	7,8-Bis(pyridinium-2-ylthio)-7,8-dicarba-<i>nido</i>-undecaborate Trifluoromethanesulfonate
Authors of publication	Jones, Peter G.; Crespo, Olga; Gimeno, M. Concepción; Laguna, Antonio
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	6
Pages of publication	767 - 768
a	11.4438 ± 0.0012 Å
b	9.5077 ± 0.001 Å
c	21.497 ± 0.003 Å
α	90°
β	98.245 ± 0.01°
γ	90°
Cell volume	2314.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for all reflections	0.0807
Weighted residual factors for significantly intense reflections	0.0737
Goodness-of-fit parameter for all reflections	0.872
Goodness-of-fit parameter for significantly intense reflections	1.001
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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