Information card for entry 1515605

Structure parameters

• Formula: C12 H36 B3 N3
• Calculated formula: C12 H36 B3 N3
• SMILES: [BH2]1[NH]([BH2][NH]([BH2][NH]1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Group 13 BN dehydrocoupling reagents, similar to transition metal catalysts but with unique reactivity
• Authors of publication: Hansmann, Max M.; Melen, Rebecca L.; Wright, Dominic S.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1554
• a: 19.5895 ± 0.0006 Å
• b: 19.5895 ± 0.0006 Å
• c: 31.1522 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10353 ± 0.5 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.3639
• Weighted residual factors for all reflections included in the refinement: 0.3858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No