Information card for entry 4127969

Structure parameters

• Formula: C49 H78 Al N2 O P
• Calculated formula: C49 H78 Al N2 O P
• SMILES: [Al]1(OC(C)(C)C)([N](c2c(cccc2C(C)C)C(C)C)=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)C(=P)C12CC3CC(C1)CC(C2)C3.C(CC)CC
• Title of publication: Phosphaaluminirenes: Synthons for Main Group Heterocycles.
• Authors of publication: Liu, Liu Leo; Zhou, Jiliang; Cao, Levy L.; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16971 - 16982
• a: 10.8256 ± 0.0016 Å
• b: 11.8327 ± 0.0019 Å
• c: 18.443 ± 0.003 Å
• α: 81.938 ± 0.008°
• β: 89.277 ± 0.008°
• γ: 84.754 ± 0.008°
• Cell volume: 2329.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No