Information card for entry 7003321

Structure parameters

• Formula: C33 H39 B N2
• Calculated formula: C33 H39 B N2
• SMILES: [N+](Cc1cccc2c1c(ccc2)[B](c1c(C)cc(cc1C)C)(c1c(cc(cc1C)C)C)C#N)(C)(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: 16.009 ± 0.003 Å
• b: 10.329 ± 0.002 Å
• c: 17.54 ± 0.004 Å
• α: 90°
• β: 111.12 ± 0.03°
• γ: 90°
• Cell volume: 2705.5 ± 1.1 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: 0.1393
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No