Information card for entry 7010969

Structure parameters

• Formula: C69 H92 Al B N2 O5
• Calculated formula: C69 H92 Al B N2 O5
• SMILES: [Al]123([N](=Cc4c(c(C(C)(C)C)cc(c4)C(C)(C)C)O2)CCC[N]1=Cc1c(c(C(C)(C)C)cc(c1)C(C)(C)C)O3)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Six-coordinate aluminium cations: characterization, catalysis, and theory
• Authors of publication: Miguel-Angel Munoz-Hernandez; Michael L. McKee; Timothy S. Keizer; Burl C. Yearwood; David A. Atwood
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 410 - 414
• a: 12.915 ± 0.003 Å
• b: 14.267 ± 0.003 Å
• c: 34.426 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6343 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No