Information card for entry 4087164

Structure parameters

• Formula: C44 H55 Al N4
• Calculated formula: C44 H55 Al N4
• SMILES: [Al]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)N(C=CN(C2)c1ccccc1)c1ccccc1
• 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: 10.1189 ± 0.00009 Å
• b: 21.49866 ± 0.00017 Å
• c: 18.65685 ± 0.00019 Å
• α: 90°
• β: 103.925 ± 0.001°
• γ: 90°
• Cell volume: 3939.38 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0524
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No