Information card for entry 4332513

Structure parameters

• Formula: C25.66667 H51.33333 B10 N2 Si Ti
• Calculated formula: C25.6667 H51.3333 B10 N2 Si Ti
• SMILES: [Ti]123456([N](C(C)(C)C)=C6C[Si](C)(C)C)(N(C)C)[C]6789[C]%10%11%12(C(C)(C)[c]%131[cH]2[cH]3[cH]4[cH]5%13)[BH]126[BH]34%10[BH]56%11[BH]%10%11%13[BH]7%125[BH]59%11[BH]781[BH]123[BH]46%10[BH]%13571.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: 15.4358 ± 0.0011 Å
• b: 16.3485 ± 0.0012 Å
• c: 21.8045 ± 0.0016 Å
• α: 92.254 ± 0.002°
• β: 108.672 ± 0.002°
• γ: 98.419 ± 0.002°
• Cell volume: 5134.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No