Information card for entry 1550476

Structure parameters

• Formula: C51 H87 Al3 O3
• Calculated formula: C51 H87 Al3 O3
• SMILES: [Al]12345(O[Al]6789(O[Al]%10%11%12%13(O1)[cH]1[c]%10([cH]%11[c]%12([c]%131C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]7([c]8([cH]91)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]2[c]3([c]4([cH]51)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Monomeric Cp3tAl(I): Synthesis, reactivity, and the concept of valence isomerism
• Authors of publication: Braunschweig, Holger; Kupfer, Thomas; Hofmann, Alexander; Tröster, Tobias
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.173 ± 0.009 Å
• b: 19.091 ± 0.014 Å
• c: 19.858 ± 0.014 Å
• α: 90°
• β: 109.37 ± 0.02°
• γ: 90°
• Cell volume: 5069 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1473
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No