Information card for entry 7710466

Structure parameters

• Formula: C24 H38 Cl O2 Si Ti
• Calculated formula: C24 H38 Cl O2 Si Ti
• SMILES: [Ti]123456789(Cl)([O]=C(C[c]%101[c]2([c]3([c]4([c]5%10C)C)C)C)O[Si](C)(C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
• 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: 16.0003 ± 0.001 Å
• b: 10.4835 ± 0.0006 Å
• c: 15.7604 ± 0.001 Å
• α: 90°
• β: 112.152 ± 0.002°
• γ: 90°
• Cell volume: 2448.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No