Information card for entry 4101993

Structure parameters

• Formula: C30 H52 O10 Ti2
• Calculated formula: C30 H52 O10 Ti2
• SMILES: c12ccccc1[O]1[Ti]3(O2)([O]2c4ccccc4O[Ti]132(OC(C)C)OC(C)C)(OC(C)C)OC(C)C.C(C)(C)O.C(C)(C)O
• Title of publication: The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces
• Authors of publication: Jason B. Benedict; Philip Coppens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2938 - 2944
• a: 14.142 ± 0.0007 Å
• b: 13.4738 ± 0.0006 Å
• c: 19.9129 ± 0.0009 Å
• α: 90°
• β: 115.044 ± 0.001°
• γ: 90°
• Cell volume: 3437.6 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0462
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No