Information card for entry 4127975

Structure parameters

• Formula: C56.5 H72 Al N4 P
• Calculated formula: C56.5 H72 Al N4 P
• SMILES: P1=C([Al]2([N](=C(C=C(N2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)N=C1c1ccccc1)C12CC3CC(C1)CC(C3)C2.N#Cc1ccccc1.CCCCC
• 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: 27.6729 ± 0.0016 Å
• b: 11.0531 ± 0.0005 Å
• c: 33.7785 ± 0.0016 Å
• α: 90°
• β: 103.962 ± 0.003°
• γ: 90°
• Cell volume: 10026.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1447
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No