Information card for entry 7710464

Structure parameters

• Formula: C41 H62 O2 Ti2
• Calculated formula: C41 H62 O2 Ti2
• SMILES: [Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)OCO[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)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: 8.6607 ± 0.0006 Å
• b: 12.481 ± 0.001 Å
• c: 18.5972 ± 0.0015 Å
• α: 79.171 ± 0.003°
• β: 82.108 ± 0.003°
• γ: 71.927 ± 0.003°
• Cell volume: 1870.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No