Information card for entry 4319308

Structure parameters

• Common name: [{(mes)2BOAlMe2}2].(hexane)
• Formula: C46 H70 Al2 B2 O2
• Calculated formula: C46 H70 Al2 B2 O2
• SMILES: [Al]1([O](B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[Al]([O]1B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C)(C)C.CCCCCC
• Title of publication: Formation and Unexpected Catalytic Reactivity of Organoaluminum Boryloxides
• Authors of publication: Vernon C. Gibson; Sergio Mastroianni; Andrew J. P. White; David J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 826 - 827
• a: 16.6105 ± 0.0002 Å
• b: 32.4635 ± 0.0006 Å
• c: 17.2057 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9277.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No