Information card for entry 7003320

Structure parameters

• Formula: C31 H36 B N
• Calculated formula: C31 H36 B N
• SMILES: B(c1cccc2cccc(c12)CN(C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Cyanide ion complexation by a cationic borane
• Authors of publication: Chiu, Ching-Wen; Gabbaï, François P.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 814 - 817
• a: 15.8202 ± 0.0013 Å
• b: 10.2595 ± 0.0008 Å
• c: 17.3207 ± 0.0014 Å
• α: 90°
• β: 116.62 ± 0.001°
• γ: 90°
• Cell volume: 2513.3 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No