Information card for entry 4108111

Structure parameters

• Formula: C21 H37 Al B9 N
• Calculated formula: C21 H37 Al B9 N
• SMILES: [Al]1([N](CC[C]234[BH]567[BH]89%10[BH]%1125[BH]258[BH]8%129[BH]96%10[BH]68([BH]2%12([BH]13%115)[H]6)[C]479C)(Cc1ccccc1)Cc1ccccc1)(C)C
• Title of publication: Dicarbollylamine Ligand as a Tunable Template for σ,σ- and π,σ-Bonding Modes: Syntheses, Structures, and Theoretical Studies of η5:η1-Coordinated Constrained-Geometry Group 13 Metal Complexes
• Authors of publication: Jong-Dae Lee; Sung-Kwan Kim; Tae-Jin Kim; Won-Sik Han; Young-Joo Lee; Dae-Hwan Yoo; Minserk Cheong; Jaejung Ko; Sang Ook Kang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9904 - 9917
• a: 8.525 ± 0.004 Å
• b: 10.739 ± 0.005 Å
• c: 14.128 ± 0.006 Å
• α: 97.602 ± 0.01°
• β: 101.047 ± 0.009°
• γ: 91.297 ± 0.01°
• Cell volume: 1256.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No