Information card for entry 4088241

Structure parameters

• Formula: C36 H70 B9 N4 O Ta
• Calculated formula: C36 H70 B9 N4 O Ta
• SMILES: [Ta]1234(N(C5CCCCC5)C5C(=NC6(N(C=5)C5CCCCC5)CCCCC6)C(N1C1CCCCC1)(C)C)([BH]156[BH]782[BH]293[BH]3%108[BH]857[BH]571[BH]1%11%12[BH]23([BH]%10851)[C]9%11([CH]467%12)CCOC)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: 10.8636 ± 0.001 Å
• b: 15.6146 ± 0.0016 Å
• c: 24.205 ± 0.003 Å
• α: 90°
• β: 95.392 ± 0.002°
• γ: 90°
• Cell volume: 4087.7 ± 0.8 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: 0.0739
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1549
• 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