Information card for entry 4088397

Structure parameters

• Formula: C42 H70 B9 N4 O Ta
• Calculated formula: C42 H70 B9 N4 O Ta
• SMILES: [Ta]123456([C]789([CH]%10%111[B]1%124(C(C(C)(C)C(=N\c4c(cccc4C)C)\C)N3c3c(cccc3C)C)[BH]345[BH]567[BH]674[BH]4%123[BH]3%111[BH]18%10[BH]956[BH]7431)CC[N]2(C)C)=NC12CC3CC(C1)CC(C2)C3.C1CCCO1
• 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: 21.0107 ± 0.0015 Å
• b: 11.5635 ± 0.0009 Å
• c: 21.3418 ± 0.0016 Å
• α: 90°
• β: 109.125 ± 0.002°
• γ: 90°
• Cell volume: 4899 ± 0.6 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: 0.0711
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No