Information card for entry 4332511

Structure parameters

• Formula: C19 H31 B10 Cl N2 O Ti
• Calculated formula: C19 H31 B10 Cl N2 O Ti
• SMILES: [Ti]123456(Cl)(OC(N(C)C)=[N]1c1ccccc1)[C]1789[BH]%10%11%12[BH]%13%14%15[BH]%16%17%18[BH]%191([BH]1%20%17[BH]%17%14%16[BH]%14%11%13[BH]%117%10[BH]8%191[BH]%20%17%14%11)[C]9%12%15%18C(C)(C)[c]12[cH]6[cH]5[cH]4[cH]31
• 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: 14.3143 ± 0.0008 Å
• b: 12.6674 ± 0.0008 Å
• c: 14.9369 ± 0.0009 Å
• α: 90°
• β: 111.578 ± 0.001°
• γ: 90°
• Cell volume: 2518.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No