Information card for entry 7008116

Structure parameters

• Common name: nido-7-((pyridinium)methyl)-7,8-dicarbaundecaborate
• Formula: C8 H18 B9 N
• Calculated formula: C8 H18 B9 N
• SMILES: [n+]1(C[C]234[CH]56[BH]78[BH2]9%10[BH]%112[BH]2%12%10[BH]%1089[BH]857[BH]546[BH]3%112[BH]%12%1085)ccccc1
• Title of publication: The first carborane triflates: synthesis and reactivity of 1-trifluoromethanesulfonylmethyl- and 1,2-bis(trifluoromethanesulfonylmethyl)-o-carborane.
• Authors of publication: Kalinin, V. N.; Rys, E. G.; Tyutyunov, A. A.; Starikova, Z. A.; Korlyukov, A. A.; Ol'shevskaya, V. A.; Sung, D. D.; Ponomaryov, A. B.; Petrovskii, P. V.; Hey-Hawkins, E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 5
• Pages of publication: 903 - 908
• a: 7.984 ± 0.004 Å
• b: 10.74 ± 0.005 Å
• c: 15.354 ± 0.007 Å
• α: 90°
• β: 93.345 ± 0.009°
• γ: 90°
• Cell volume: 1314.3 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No