Information card for entry 4111571

Structure parameters

• Formula: C86 H192 O48 Ti16
• Calculated formula: C85.999 H74 O48 Ti16
• Title of publication: Reactivity of Titanium Oxo Ethoxo Cluster [Ti16O16(OEt)32]. Versatile Precursor of Nanobuilding Block-Based Hybrid Materials
• Authors of publication: Giulia Fornasieri; Laurence Rozes; Stéphanie Le Calvé; Bruno Alonso; Dominique Massiot; Marie Noëlle Rager; Michel Evain; Kamal Boubekeur; Clément Sanchez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4869 - 4878
• a: 29.765 ± 0.01 Å
• b: 21.014 ± 0.016 Å
• c: 40.2 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25144 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for significantly intense reflections: 1.9
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No