Information card for entry 4064453

Structure parameters

• Formula: C39 H53.8 Al B11 Cl6.2
• Calculated formula: C39 H53.8 Al B11 Cl6.2
• SMILES: [Cl]1[Al]([Cl][B]2345[B]678(Cl)[BH]9%10%11[CH]%12%13%14[B]%15%16%17([BH]3%12([BH]479%13)[B]315%15[B]126(Cl)[B]28%11(Cl)[BH]%10%14%16[B]%17312Cl)Cl)(c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)CC.[Cl]1[Al]([Cl][B]2345[B]678(Cl)[BH]9%10%11[CH]%12%13%14[BH]%15%16%17[BH]3%12([BH]479%13)[B]315%15[B]126(Cl)[B]28%11(Cl)[BH]%10%14%16[B]%17312Cl)(c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)CC.[Cl]1[Al]([Cl][B]2345[B]678(Cl)[BH]9%10%11[CH]%12%13%14[BH]%15%16%17[BH]3%12([BH]479%13)[B]315%15[B]126(Cl)[B]28%11(Cl)[BH]%10%14%16[B]%17312Cl)(c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)CC.[Cl]1[Al]([Cl][B]2345[B]678(Cl)[BH]9%10%11[CH]%12%13%14[BH]%15%16%17[BH]3%12([BH]479%13)[B]315%15[B]126(Cl)[B]28%11(Cl)[BH]%10%14%16[B]%17312Cl)(c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)CC.[Cl]1[Al]([Cl][B]2345[B]678(Cl)[BH]9%10%11[CH]%12%13%14[BH]%15%16%17[BH]3%12([BH]479%13)[B]315%15[B]126(Cl)[B]28%11(Cl)[BH]%10%14%16[B]%17312Cl)(c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)CC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis and Characterization of Bulky Cationic Arylalkylaluminum Compounds
• Authors of publication: Klis, Tomasz; Powell, Douglas R.; Wojtas, Lukasz; Wehmschulte, Rudolf J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2563
• a: 13.4689 ± 0.0002 Å
• b: 17.0328 ± 0.0002 Å
• c: 23.6118 ± 0.0003 Å
• α: 90°
• β: 119.949 ± 0.001°
• γ: 90°
• Cell volume: 4693.54 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No