Information card for entry 4071889

Structure parameters

• Formula: C17 H34 B9 N
• Calculated formula: C17 H34 B9 N
• SMILES: C1(=CCc2c1cccc2)C([C]123[CH]45[BH]678[BH]9%10%11[BH]146[BH]13%11[BH]32[BH2]24[BH]57[BH]892[BH]%10134)(C)C.[NH+](C)(C)C
• Title of publication: Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing the Ligand [Me2C(C9H6)(C2B9H10)]3−
• Authors of publication: Liu, Dongmei; Wang, Yaorong; Chan, Hoi-Shan; Tang, Yong; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5295
• a: 9.3447 ± 0.0013 Å
• b: 13.4617 ± 0.0018 Å
• c: 34.022 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4279.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1931
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2617
• Weighted residual factors for all reflections included in the refinement: 0.3432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No