Information card for entry 4332515

Structure parameters

• Formula: C18 H38 B10 N2 Ti
• Calculated formula: C18 H38 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]34%11[BH]57%12[BH]%118%13[BH]8%127[BH]745[BH]423[BH]291[BH]%10%118[BH]%12742)(C(C)=[N]6C(C)(C)C)N(C)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: 9.9515 ± 0.0006 Å
• b: 12.5586 ± 0.0008 Å
• c: 20.7983 ± 0.0012 Å
• α: 90°
• β: 102.8 ± 0.001°
• γ: 90°
• Cell volume: 2534.7 ± 0.3 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: 0.138
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No