Information card for entry 4101994

Structure parameters

• Formula: C40 H32 O12 Ti2
• Calculated formula: C40 H32 O12 Ti2
• SMILES: c12ccccc1O[Ti]13(Oc4ccccc4O)([O]4c5ccccc5O[Ti]54([OH]c4ccccc4O5)(Oc4ccccc4O)[O]1c1ccccc1O3)[OH]2.c1ccccc1
• 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: 23.498 ± 0.008 Å
• b: 23.498 ± 0.008 Å
• c: 17.407 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8324 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No