Information card for entry 7003529

Structure parameters

• Formula: C15 H32 B10 N2 Ti
• Calculated formula: C15 H32 B10 N2 Ti
• SMILES: [BH]1234[BH]567[BH]892[BH]2%101[BH]1%119[BH]958[BH]587[C]7%1236[C]342([Ti]246%13%14([c]%15([cH]6[cH]%14[cH]%13[cH]2%15)C7(C)C)N(C)CCCN4C)[BH]25%12[BH]%1013[BH]%11982
• Title of publication: Synthesis, structure, and reactivity of Group 4 metallacycles incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand
• Authors of publication: Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 11
• Pages of publication: 1454 - 1464
• a: 26.0448 ± 0.0012 Å
• b: 26.0448 ± 0.0012 Å
• c: 9.8439 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5782.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No