Information card for entry 4115803

Structure parameters

• Common name: bow-tie hexaoxo-octapyrocatecholato-decatitanium
• Chemical name: bis((μ4-oxo)-(μ3-(O,O,O',O')-pyrocatecholato)-(1-butanol)- bis(μ2-oxo)-bis(μ-1-butoxo)-tris(μ2-(O,O,O')-pyrocatecholato)- tetrakis(1-butoxy)-pentatitanium)
• Formula: C52 H79 O18 Ti5
• Calculated formula: C52 H52 O18 Ti5
• Title of publication: Synthesis and Molecular Structures of Some New Titanium(IV) Aryloxides
• Authors of publication: Karine Gigant; Adel Rammal; Marc Henry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11632 - 11637
• a: 13.38 ± 0.0004 Å
• b: 32.335 ± 0.001 Å
• c: 14.2883 ± 0.0003 Å
• α: 90°
• β: 106.74 ± 0.002°
• γ: 90°
• Cell volume: 5919.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.137
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.45
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections: 7.449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No