Information card for entry 4088396

Structure parameters

• Formula: C34 H58 B9 N4 Ta
• Calculated formula: C34 H58 B9 N4 Ta
• SMILES: [Ta]123456([N](CC[C]7895[BH]5%104[BH]4%113[B]3%122([BH]2%13%14[BH]%157([BH]78%10[BH]85%11[BH]432[BH]%13%1578)[CH]69%12%14)C(N1c1c(cccc1C)C)C(C)(C)/C(=N/c1c(cccc1C)C)C)(C)C)=NC1CCCCC1
• 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: 9.5715 ± 0.0006 Å
• b: 10.5999 ± 0.0007 Å
• c: 20.7451 ± 0.0014 Å
• α: 76.32 ± 0.001°
• β: 87.235 ± 0.001°
• γ: 81.989 ± 0.001°
• Cell volume: 2024.8 ± 0.2 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: 0.0676
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No