Information card for entry 4081833

Structure parameters

• Formula: C40 H60 O Ti2
• Calculated formula: C40 H60 O Ti2
• SMILES: C[c]12[Ti]3456789(O[Ti]%10%11%12%13%14%15%16%17([c]%18([c]%10([c]%11([c]%12([c]%13%18C)C)C)C)C)[c]%10([c]%14([c]%15([c]%16([c]%17%10C)C)C)C)C)([c]1([c]4([c]6([c]72C)C)C)C)[c]1([c]3([c]8([c]9([c]51C)C)C)C)C
• Title of publication: Synthesis and Structure of Titanium(III) Bis(decamethyltitanocene) Oxide
• Authors of publication: Pinkas, Jiří; Císařová, Ivana; Gyepes, Róbert; Kubišta, Jiří; Horáček, Michal; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6306
• a: 11.1196 ± 0.0004 Å
• b: 11.262 ± 0.0003 Å
• c: 13.9387 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.53 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No