Information card for entry 1556418

Structure parameters

• Formula: C31 H55 Al B2 N4
• Calculated formula: C31 H55 Al B2 N4
• SMILES: [BH2](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N](C)([AlH2][N]([BH3])(C)C)C
• Title of publication: NHI- and NHC-Supported Al(III) Hydrides for Amine-Borane Dehydrocoupling Catalysis
• Authors of publication: Weetman, C.; Ito, N.; Unno, M.; Hanusch, F.; Inoue, S.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 92
• a: 10.135 ± 0.009 Å
• b: 18.687 ± 0.014 Å
• c: 19.155 ± 0.015 Å
• α: 90°
• β: 104.73 ± 0.02°
• γ: 90°
• Cell volume: 3509 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No