Information card for entry 4330450

Structure parameters

• Formula: C20 H39 B5 Br2 Ta2
• Calculated formula: C20 H39 B5 Br2 Ta2
• SMILES: [BH]1234[BH]56[BH]789[BH]%10([Ta]%11%12%13%14158(Br)([c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)([H]%10)[H]3)[BH]17[Ta]378%10269(Br)([c]2([c]%10([c]8([c]7([c]32C)C)C)C)C)([H]1)[H]4
• Title of publication: Synthesis and Characterization of Hypoelectronic Tantalaboranes: Comparison of the Geometric and Electronic Structures of [(Cp*TaX)2B5H11] (X = Cl, Br, and I)
• Authors of publication: K. Geetharani; Bellie Sundaram Krishnamoorthy; Samia Kahlal; Shaikh M. Mobin; Jean-François Halet; Sundargopal Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10176 - 10184
• a: 8.0765 ± 0.0003 Å
• b: 15.3522 ± 0.0005 Å
• c: 21.2837 ± 0.0007 Å
• α: 90°
• β: 97.937 ± 0.002°
• γ: 90°
• Cell volume: 2613.73 ± 0.16 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: 0.0649
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No