Information card for entry 4088236

Structure parameters

• Formula: C13 H36 B9 N2 Ta
• Calculated formula: C13 H36 B9 N2 Ta
• SMILES: [Ta]123456([N](CC[C]7891[CH]1%102[BH]2%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%102[BH]281[BH]956[BH]7%1242)(C)C3)(N(C(C)C)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: 10.9949 ± 0.0011 Å
• b: 11.4028 ± 0.0011 Å
• c: 17.2346 ± 0.0017 Å
• α: 90°
• β: 102.362 ± 0.002°
• γ: 90°
• Cell volume: 2110.6 ± 0.4 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: 0.0368
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0879
• 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