Information card for entry 4110886

Structure parameters

• Formula: C6 H21 Al B9 N
• Calculated formula: C6 H21 Al B9 N
• SMILES: [Al]12345([CH]678[C]9%101(C[N]2(C)C)[BH]124[BH]4%113[BH]3%12%13[BH]564[BH]473[BH]38%10[BH]592[BH]1%11%12[BH]%13435)C
• Title of publication: Constrained-Geometry Aluminum Complexes with η5;η1-Coordination: Syntheses, Structures, and Theoretical Studies of Dicarbollylamino Aluminum(III) Complexes
• Authors of publication: Ki-Chul Son; Young-Joo Lee; Minserk Cheong; Jaejung Ko; Sang Ook Kang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12086 - 12087
• a: 7.2048 ± 0.001 Å
• b: 16.46 ± 0.002 Å
• c: 11.8821 ± 0.0016 Å
• α: 90°
• β: 96.673 ± 0.003°
• γ: 90°
• Cell volume: 1399.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No