Information card for entry 4330452

Structure parameters

• Formula: C20 H34 B5 I Ta2
• Calculated formula: C20 H34 B5 I Ta2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ta]167892345[Ta]2345%10%11%12([c]%13([c]5([c]4([c]3([c]2%13C)C)C)C)C)([BH]1[B]6%10(I)[BH]7%11[BH]8%12)[H][BH2][H]9)C)C)C)C
• 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: 18.456 ± 0.003 Å
• b: 13.8228 ± 0.0019 Å
• c: 10.2642 ± 0.0014 Å
• α: 90°
• β: 92.579 ± 0.007°
• γ: 90°
• Cell volume: 2615.9 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No