Information card for entry 7003528

Structure parameters

• Formula: C14 H30 B10 N2 Ti
• Calculated formula: C14 H30 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(N(C)CCN6C)[c]6([cH]2[cH]4[cH]%14[cH]%136)C7(C)C)[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: 25.806 ± 0.004 Å
• b: 25.806 ± 0.004 Å
• c: 9.888 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5702.7 ± 1.7 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: 0.0831
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No