Information card for entry 4065024

Structure parameters

• Formula: C20 H46 B9 Cl Ta2
• Calculated formula: C20 H41 B9 Cl Ta2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ta]16782345(Cl)[BH]23([Ta]459%10%11%12%13%14([c]%15([c]4([c]5([c]9([c]%10%15C)C)C)C)C)([BH]12[BH]16%11[BH]27[BH]4%121[BH]12[BH]2%134[BH]%14[BH]12)[H]3)[H]8)C)C)C)C
• Title of publication: Novel 11-Vertex, 11-Skeletal Electron Pair Tantalaborane of Unusual Shape
• Authors of publication: Bose, Shubhankar Kumar; Ghosh, Sundargopal
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4788
• a: 12.1533 ± 0.0004 Å
• b: 16.3984 ± 0.0006 Å
• c: 14.3437 ± 0.0005 Å
• α: 90°
• β: 100.475 ± 0.001°
• γ: 90°
• Cell volume: 2810.98 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No