Information card for entry 7115318

Structure parameters

• Formula: C19 H41 B9 N O2 Ta
• Calculated formula: C19 H41 B9 N O2 Ta
• SMILES: [Ta]1234567([N](=C(C3)C)C38CC9CC(C3)CC(C8)C9)([O](C)CC[O]1C)[CH]13[BH]897[BH]7%106[BH]6%115[CH]52[BH]2%1241[BH]165[BH]57%11[BH]68%10[BH]392[BH]%12156
• 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: 9.5075 ± 0.0006 Å
• b: 14.0259 ± 0.001 Å
• c: 21.3447 ± 0.0015 Å
• α: 90°
• β: 96.654 ± 0.001°
• γ: 90°
• Cell volume: 2827.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No