Information card for entry 4332514

Structure parameters

• Formula: C29 H46 B10 N2 Ti
• Calculated formula: C29 H46 B10 N2 Ti
• SMILES: [Ti]123456([C]789%10[C]%11%12%13(C(C)(C)[c]%141[cH]2[cH]3[cH]4[cH]5%14)[BH]127[BH]348[BH]579[BH]8%10%11[BH]9%107[BH]745[BH]423[BH]2%121[BH]%1389[BH]%10742)(C(C)=[N]6c1c(cccc1C)C)N(C)C.c1(ccccc1)C
• Title of publication: Synthesis, Structural Characterization, Reactivity, and Thermal Stability of [η5:σ-Me2C(C5H4)(C2B10H10)]Ti(R)(NMe2)
• Authors of publication: Wang, Hong; Wang, Yaorong; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5675 - 5683
• a: 10.6141 ± 0.001 Å
• b: 19.8178 ± 0.0018 Å
• c: 16.727 ± 0.0015 Å
• α: 90°
• β: 106.87 ± 0.002°
• γ: 90°
• Cell volume: 3367.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No