Information card for entry 4323079

Structure parameters

• Formula: C40 H60 F2 O5 Ti4
• Calculated formula: C40 H60 F2 O5 Ti4
• SMILES: [Ti]123456(O[Ti]789%10(O[Ti]%11%12%13%14(O[Ti]%15%16%17%18(F)(O1)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)(O2)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)(F)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Reactions of Organotitanoxane Fluorides with AlR3 (R = Me, Et, CH2Ph) and Me3SiCl: X-ray Crystal Structures of [C5Me5Ti(μ-O)]4F[(μ-F)AlMe3]3, [C5Me5Ti(μ-O)]4F3[(μ-F)Al(CH2Ph)3], [C5Me5Ti(μ-O)Et]4, and (C5Me5)4Ti4O5X2 (X = Cl and F)
• Authors of publication: Peihua Yu; Thomas Pape; Isabel Usón; Musa A. Said; Herbert W. Roesky; Mavis L. Montero; Hans-Georg Schmidt; Alojz Demsar
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5117 - 5124
• a: 10.872 ± 0.002 Å
• b: 11.892 ± 0.003 Å
• c: 17.678 ± 0.004 Å
• α: 86.04 ± 0.03°
• β: 86.68 ± 0.01°
• γ: 68.11 ± 0.01°
• Cell volume: 2114.5 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No