Information card for entry 4088395

Structure parameters

• Formula: C27 H55 B9 N3 Ta
• Calculated formula: C27 H55 B9 N3 Ta
• SMILES: [Ta]12345([N](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)(=NC12CC3CC(CC(C1)C3)C2)N(C1CCCCC1)C(=C(C)C)C
• Title of publication: Reaction of [η1:η5-(R2NCH2CH2)C2B9H10]TaMe3 with Isonitriles: Effects of Nitrogen Substituents on Product Formation
• Authors of publication: Xiang, Li; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1430
• a: 10.7135 ± 0.0014 Å
• b: 18.946 ± 0.002 Å
• c: 16.316 ± 0.002 Å
• α: 90°
• β: 102.211 ± 0.003°
• γ: 90°
• Cell volume: 3236.9 ± 0.7 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: 0.064
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No