Information card for entry 4323078

Structure parameters

• Formula: C42 H64 Cl2 O5.5 Ti4
• Calculated formula: C42 H64 Cl2 O5.5 Ti4
• 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: 18.404 ± 0.004 Å
• b: 16.524 ± 0.003 Å
• c: 14.893 ± 0.003 Å
• α: 90°
• β: 98.87 ± 0.03°
• γ: 90°
• Cell volume: 4474.9 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No