Information card for entry 4110913

Structure parameters

• Formula: C41 H51 Al B2 N2 O3
• Calculated formula: C41 H51 Al B2 N2 O3
• SMILES: [N]1(=C(C=C(N([Al]21OB(OB(O2)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis of an Aluminum Spirocyclic Hybrid with an Inorganic B2O3 and an Organic C3N2 Core
• Authors of publication: Zhi Yang; Xiaoli Ma; Rainer B. Oswald; Herbert W. Roesky; Mathias Noltemeyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12406 - 12407
• a: 11.436 ± 0.002 Å
• b: 12.091 ± 0.002 Å
• c: 15.359 ± 0.003 Å
• α: 74.936 ± 0.013°
• β: 76.052 ± 0.013°
• γ: 74.564 ± 0.013°
• Cell volume: 1942.8 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.2753
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No