Information card for entry 4088240

Structure parameters

• Formula: C8 H26 B9 O Ta
• Calculated formula: C8 H26 B9 O Ta
• SMILES: [Ta]12345([O](CC[C]6781[CH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)C)(C)(C)C
• Title of publication: Tantallacarborane Mediated Consecutive C‒C and C‒N Coupling Reactions of Alkyl Isonitriles: A Facile Route to N-Heterocycles
• Authors of publication: Xiang, Li; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 233
• a: 8.3504 ± 0.0006 Å
• b: 16.9616 ± 0.0013 Å
• c: 11.3968 ± 0.0009 Å
• α: 90°
• β: 96.84 ± 0.001°
• γ: 90°
• Cell volume: 1602.7 ± 0.2 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: 0.0611
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1538
• 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