Information card for entry 4339795

Structure parameters

• Formula: C86 H112 Al2 N2 O6
• Calculated formula: C86 H112 Al2 N2 O6
• SMILES: c12c(C)cc(cc2C[N]23[Al]45(O1)([O]1c6c(C)cc(C(C)(C)C)cc6C[N]67[Al]51(Oc1c(C)cc(C(C)(C)C)cc1C6)([O]4c1c(C)cc(C(C)(C)C)cc1C3)Oc1c(C)cc(C(C)(C)C)cc1C7)Oc1c(C)cc(cc1C2)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Steric stabilization of a monomeric proalumatrane: experimental and theoretical studies.
• Authors of publication: Su, Weiping; Kobayashi, Junji; Ellern, Arkady; Kawashima, Takayuki; Verkade, John G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7953 - 7959
• a: 26.105 ± 0.005 Å
• b: 12.446 ± 0.003 Å
• c: 24.267 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7884 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No