Information card for entry 4103182

Structure parameters

• Formula: C111 H224 O84 Ti28
• Calculated formula: C111 H224 O84 Ti28
• Title of publication: Large Polyoxotitanate Clusters: Well-Defined Models for Pure-Phase TiO2Structures and Surfaces
• Authors of publication: Jason B. Benedict; Renata Freindorf; Elzbieta Trzop; Jeffrey Cogswell; Philip Coppens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13669 - 13671
• a: 29.7286 ± 0.0008 Å
• b: 29.7286 ± 0.0008 Å
• c: 126.826 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 97071 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No