Information card for entry 2006206

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 ų
• 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 Fobs: No