Information card for entry 4127968

Structure parameters

• Formula: C40 H56 Al N2 P
• Calculated formula: C40 H56 Al N2 P
• SMILES: [P]1[Al]2([N](=C(C=C(N2c2c(C(C)C)cccc2C(C)C)C)C)c2c(C(C)C)cccc2C(C)C)[C]#1C12CC3CC(C1)CC(C2)C3
• 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: 10.8796 ± 0.0008 Å
• b: 19.0921 ± 0.0013 Å
• c: 17.8224 ± 0.0013 Å
• α: 90°
• β: 101.081 ± 0.002°
• γ: 90°
• Cell volume: 3633 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No