Information card for entry 7710465

Structure parameters

• Formula: C41 H56 O2 Ti2
• Calculated formula: C41 H56 O2 Ti2
• SMILES: [Ti]123456789%10([C]%11(=[C]1([C]2(=[C]3([C]4%11=[CH2]5)C)C)C)CC1(C[C]23=[C]4([Ti]5%11%12%13%14%15%162([C]4(=[C]5([C]3%11=[CH2]%12)C)C)([c]2([c]%16([c]%15([c]%14([c]%132C)C)C)C)C)O1)C)O%10)[c]1([c]9([c]8([c]7([c]61C)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: 14.8155 ± 0.0003 Å
• b: 15.1689 ± 0.0003 Å
• c: 15.7197 ± 0.0003 Å
• α: 90°
• β: 96.329 ± 0.001°
• γ: 90°
• Cell volume: 3511.23 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No