Information card for entry 4088238

Structure parameters

• Formula: C25 H57 B9 N5 Ta
• Calculated formula: C25 H57 B9 N5 Ta
• SMILES: [Ta]12345([C]678([CH]9%101[BH]1%114[BH]4%125[BH]527[BH]27%12[BH]%12%114[BH]491[BH]18%10[BH]652[BH]7%1241)CCN(C)C)(C)N(C(C)C)C1=CN(C(C)(C)N=C1C(C)(C)N3C(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: 9.5732 ± 0.0004 Å
• b: 11.5853 ± 0.0005 Å
• c: 16.3387 ± 0.0007 Å
• α: 78.036 ± 0.001°
• β: 88.547 ± 0.001°
• γ: 76.38 ± 0.001°
• Cell volume: 1722.36 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No