Information card for entry 4332509

Structure parameters

• Formula: C37 H64 B20 N2 Ti2
• Calculated formula: C37 H64 B20 N2 Ti2
• SMILES: [Ti]123456(N(C)[Ti]789%10%11%12([N]1(C7)C)[C]17%13%14[C]%15%16%17(C(C)(C)[c]%188[cH]9[cH]%10[cH]%11[cH]%12%18)[BH]891[BH]1%107[BH]7%11%13[BH]%12%14%15[BH]%13%14%11[BH]%11%107[BH]791[BH]1%168[BH]%17%12%13[BH]%14%1171)[C]1789[C]%10%11%12(C(C)(C)[c]%133[cH]4[cH]5[cH]6[cH]2%13)[BH]341[BH]157[BH]268[BH]79%10[BH]896[BH]652[BH]241[BH]1%113[BH]%1278[BH]9621.Cc1ccccc1.Cc1ccccc1
• 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: 20.823 ± 0.003 Å
• b: 11.9792 ± 0.0016 Å
• c: 21.382 ± 0.003 Å
• α: 90°
• β: 119.138 ± 0.002°
• γ: 90°
• Cell volume: 4658.6 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2304
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No