Information card for entry 4087165

Structure parameters

• Formula: C44 H55 Al N4
• Calculated formula: C44 H55 Al N4
• SMILES: [Al]12(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)N(C=CN(C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Alane-Centered Ring Expansion of N-Heterocyclic Carbenes
• Authors of publication: Anker, Mathew D.; Colebatch, Annie L.; Iversen, Kalon J.; Wilson, David J. D.; Dutton, Jason L.; García, Lucía; Hill, Michael S.; Liptrot, David J.; Mahon, Mary F.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1173
• a: 21.1542 ± 0.0002 Å
• b: 15.35141 ± 0.00013 Å
• c: 26.8601 ± 0.0003 Å
• α: 90°
• β: 102.81 ± 0.001°
• γ: 90°
• Cell volume: 8505.62 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No