Information card for entry 4319309

Structure parameters

• Formula: C40 H56 Al2 B2 O2
• Calculated formula: C40 H56 Al2 B2 O2
• SMILES: B([O]1[Al](C)(C)[O](B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[Al]1(C)C)(c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C
• 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: 11.1456 ± 0.0012 Å
• b: 16.4011 ± 0.0014 Å
• c: 11.5273 ± 0.0014 Å
• α: 90°
• β: 113.89 ± 0.02°
• γ: 90°
• Cell volume: 1926.7 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections: 0.1929
• Weighted residual factors for significantly intense reflections: 0.1734
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No