Information card for entry 4088398

Structure parameters

• Formula: C22 H45 B9 N3 Ta
• Calculated formula: C22 H45 B9 N3 Ta
• SMILES: [Ta]123456([N](CC[C]7891[CH]1%102[B]2%114(C(C)C)[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%102[BH]281[BH]956[BH]7%1242)(C)C)(=Nc1c(cccc1C)C)[N](=C3C)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: 10.7718 ± 0.0006 Å
• b: 11.4195 ± 0.0007 Å
• c: 12.8909 ± 0.0007 Å
• α: 78.912 ± 0.001°
• β: 83.025 ± 0.001°
• γ: 71.449 ± 0.001°
• Cell volume: 1472.14 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No