Information card for entry 7008118

Structure parameters

• Common name: nido-7,8-(bis(pyridinium)methyl)-7,8-dicarbaundecaboranyl trifluoromethanesulfonate
• Formula: C15 H24 B9 F3 N2 O3 S
• Calculated formula: C15 H24 B9 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[BH]123[BH2]45[BH]67[BH]895[BH]524[BH]241[BH]1%10%11[BH]68([BH]9521)[C]7%11([C]34%10C[n+]1ccccc1)C[n+]1ccccc1
• 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: 19.4 ± 0.003 Å
• b: 8.8993 ± 0.0012 Å
• c: 12.6404 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No