Information card for entry 7710463

Structure parameters

• Formula: C21 H30 O3 Ti
• Calculated formula: C21 H30 O3 Ti
• SMILES: [Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=O)O5)([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)O
• Title of publication: Reactions of permethyltitanocene tucked-in derivatives with carbon dioxide
• Authors of publication: Pinkas, Jiri; Gyepes, Róbert; Polášek, Miroslav; Mach, Karel; Horacek, Michal
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.3452 ± 0.0008 Å
• b: 14.1062 ± 0.0008 Å
• c: 10.0517 ± 0.0006 Å
• α: 90°
• β: 94.62 ± 0.002°
• γ: 90°
• Cell volume: 1886.08 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No