Information card for entry 4088399

Structure parameters

• Formula: C25 H49 B9 N3 Ta
• Calculated formula: C25 H49 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)C1CCCCC1
• 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: 10.2023 ± 0.0005 Å
• b: 11.987 ± 0.0006 Å
• c: 13.8917 ± 0.0007 Å
• α: 90.009 ± 0.001°
• β: 100.465 ± 0.001°
• γ: 111.292 ± 0.001°
• Cell volume: 1552.53 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No