Information card for entry 4038080

Structure parameters

• Formula: C42 H55 Al N5
• Calculated formula: C42 H55 Al N5
• SMILES: [AlH2]1N(C(=NC(Nc2c(cccc2CC)CC)=[N]1c1c(cccc1CC)CC)Nc1c(CC)cccc1CC)c1c(cccc1CC)CC
• Title of publication: Aluminum-Catalyzed Selective Hydroboration of Nitriles and Alkynes: A Multifunctional Catalyst.
• Authors of publication: Sarkar, Nabin; Bera, Subhadeep; Nembenna, Sharanappa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4999 - 5009
• a: 15.7533 ± 0.0006 Å
• b: 20.3581 ± 0.0009 Å
• c: 28.1812 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9037.9 ± 0.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2864
• Weighted residual factors for all reflections included in the refinement: 0.345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No