Information card for entry 7115316

Structure parameters

• Formula: C12 H38 B9 N4 Ta
• Calculated formula: C12 H38 B9 N4 Ta
• SMILES: [Ta]1234([C]567([CH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)CCN(C)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: Conversion of (eta^5^-C2B9H10R)TaX3 (X = Me, NMe2) to (eta^6^-C2B9H10R)TaX' (X' = NMe2, azaallyl) in the absence of a reducing agent: synthesis and structure of tantallacarboranes incorporating an arachno-eta^6^-C2B9^4-^ ligand
• Authors of publication: Li Xiang; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8249
• a: 11.08 ± 0.0008 Å
• b: 16.589 ± 0.0012 Å
• c: 12.2139 ± 0.0009 Å
• α: 90°
• β: 97.377 ± 0.001°
• γ: 90°
• Cell volume: 2226.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No