Information card for entry 4310755

Structure parameters

• Formula: C22 H31 B7 N6
• Calculated formula: C22 H31 B7 N6
• SMILES: [CH2]12[BH]345[BH]678[BH]9%103C([BH]38%10[BH]86([BH]147[H]8)[H]3)C(C([BH]259)(C#N)C#N)(C#N)C#N.c1(N(C)C)cccc2c1c(ccc2)[NH+](C)(C)
• Title of publication: Reactions of arachno-6,8-C2B7H12- with Electron Deficient Olefins: Syntheses of Cyano-Substituted Carboranes
• Authors of publication: Daniel E. Kadlecek; Daewon Hong; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1933 - 1942
• a: 12.6782 ± 0.0003 Å
• b: 12.843 ± 0.0003 Å
• c: 9.4842 ± 0.0002 Å
• α: 90.371 ± 0.001°
• β: 109.832 ± 0.001°
• γ: 113.223 ± 0.002°
• Cell volume: 1317.3 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.1146
• Goodness-of-fit parameter for all reflections: 1.111
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No