Information card for entry 4088239

Structure parameters

• Formula: C41 H77 B9 N5 Ta
• Calculated formula: C41 H77 B9 N5 Ta
• SMILES: [Ta]12345([C]678([CH]9%101[BH]1%112[BH]2%123[BH]347[BH]47%12[BH]%12%112[BH]291[BH]18%10[BH]634[BH]7%1221)CCN(C)C)(C)N(C1CCCCC1)C1C(=NC2(CCCCC2)N(C=1)C1CCCCC1)C(C)(C)N5C(C)C.Cc1ccccc1
• 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: 10.8167 ± 0.0004 Å
• b: 15.3176 ± 0.0006 Å
• c: 16.2594 ± 0.0006 Å
• α: 98.736 ± 0.001°
• β: 108.384 ± 0.001°
• γ: 108.638 ± 0.001°
• Cell volume: 2324.79 ± 0.15 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: 0.0665
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1581
• 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