Information card for entry 4306830

Structure parameters

• Formula: C41 H57 Al Hf N2 O
• Calculated formula: C41 H57 Al Hf N2 O
• SMILES: [Hf]12345678(O[Al]9([N](=C(C=C(N9c9c(cccc9C(C)C)C(C)C)C)C)c9c(cccc9C(C)C)C(C)C)C)(C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis, Structural Characterization, Catalytic Properties, and Theoretical Study of Compounds Containing an Al-O-M (M = Ti, Hf) Core
• Authors of publication: Prabhuodeyara M. Gurubasavaraj; Swadhin K. Mandal; Herbert W. Roesky; Rainer B. Oswald; Aritra Pal; Mathias Noltemeyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1056 - 1061
• a: 9.921 ± 0.002 Å
• b: 10.276 ± 0.002 Å
• c: 19.616 ± 0.003 Å
• α: 88.28 ± 0.02°
• β: 87.17 ± 0.02°
• γ: 68.47 ± 0.02°
• Cell volume: 1857.9 ± 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: 0.0221
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No