Information card for entry 4306059

Structure parameters

• Formula: C21 H30 O3 Ti2
• Calculated formula: C21 H30 O3 Ti2
• SMILES: [Ti]123456789([O]([Ti]%10%11%12%13([O]1CC)(OCC)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)CC)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Unexpected Cyclopentadienyl/Alkoxo Ligand Exchange in Titano- and Zirconocene. New Opportunities
• Authors of publication: Piotr Sobota; Józef Utko; Łukasz John; Lucjan B. Jerzykiewicz; Anna Drág-Jarzábek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7939 - 7941
• a: 14.945 ± 0.005 Å
• b: 8.123 ± 0.004 Å
• c: 17.697 ± 0.005 Å
• α: 90°
• β: 104.31 ± 0.03°
• γ: 90°
• Cell volume: 2081.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No