Information card for entry 4088393

Structure parameters

• Formula: C26 H53 B9 N2 O Ta
• Calculated formula: C26 H53 B9 N2 O Ta
• SMILES: [Ta]12345([N]6(CC[C]7894[BH]4%103[BH]3%112[B]2%121([BH]1%13%14[BH]%157([BH]78%10[BH]84%11[BH]321[BH]%13%1578)[CH]59%12%14)C(C)C)CCCCC6)(=NC12CC3CC(C1)CC(C2)C3)[O]1CCCC1
• 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: 20.753 ± 0.003 Å
• b: 10.2357 ± 0.0016 Å
• c: 17.33 ± 0.003 Å
• α: 90°
• β: 109.071 ± 0.002°
• γ: 90°
• Cell volume: 3479.2 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No