Information card for entry 7115317

Structure parameters

• Formula: C19 H37 B9 N3 Ta
• Calculated formula: C19 H37 B9 N3 Ta
• SMILES: [Ta]123456([N](CC[C]781[BH]195[BH]5%104[BH]4%113[CH]32[BH]2%1267[BH]643[BH]35%11[BH]41%10[BH]892[BH]%12634)(C)C)(N(C)C)[n]1ccccc1.c1ccccc1
• 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: 10.076 ± 0.003 Å
• b: 22.404 ± 0.005 Å
• c: 11.47 ± 0.003 Å
• α: 90°
• β: 90.44 ± 0.005°
• γ: 90°
• Cell volume: 2589.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No