Information card for entry 4075213

Structure parameters

• Formula: C19 H40 B9 N3 Ti
• Calculated formula: C19 H40 B9 N3 Ti
• SMILES: [Ti]12345([BH]678[BH]9%101[BH]1%112[BH]2%12%10[BH]%1079[BH]796[BH]6%13%14[BH]12([BH]%12%1076)[C]4%11%13([CH]589%14)C=[N]3c1c(cccc1C(C)C)C(C)C)(N(C)C)N(C)C
• Title of publication: Synthesis, Structure, and Olefin Polymerization Behavior of Constrained-Geometry Group 4 Metallacarboranes Incorporating Imido-Dicarbollyl Ligands
• Authors of publication: Gao, Mingli; Tang, Yong; Xie, Meihua; Qian, Changtao; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2578
• a: 16.1284 ± 0.0016 Å
• b: 13.2047 ± 0.0013 Å
• c: 12.6393 ± 0.0013 Å
• α: 90°
• β: 91.333 ± 0.002°
• γ: 90°
• Cell volume: 2691.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No