Information card for entry 4101999

Structure parameters

• Formula: C84 O48 Ti17
• Calculated formula: C84 O48 Ti17
• SMILES: c12ccccc1O[Ti]13(O[Ti](O[Ti]45(O[Ti]67O[Ti]8(O[Ti](O[Ti](O[Ti](O1)(O[Ti]1(O[Ti]9(O[Ti](O6)(O[Ti](O9)OC(C)C)(OC(C)C)OC(C)C)(O[Ti]6(O[Ti](O4)OC(C)C)(O[Ti](O7)(O[Ti](O[Ti]4(O8)Oc7ccccc7O4)OC(C)C)OC(C)C)Oc4ccccc4O6)OC(C)C)Oc4ccccc4O1)OC(C)C)(OC(C)C)OC(C)C)(O3)(OC(C)C)OC(C)C)(O5)OC(C)C)(OC(C)C)OC(C)C)OC(C)C)O2.c1ccccc1.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: 15.899 ± 0.003 Å
• b: 23.957 ± 0.006 Å
• c: 32.134 ± 0.009 Å
• α: 99.821 ± 0.005°
• β: 98.285 ± 0.005°
• γ: 104.358 ± 0.01°
• Cell volume: 11459 ± 5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2354
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.3272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No