Information card for entry 4102000

Structure parameters

• Formula: C72 H128 N4 O48 Ti17
• Calculated formula: C72 H128 N4 O48 Ti17
• SMILES: C1(c2ccncc2)=[O][Ti]2345[O]6[Ti]789([O]%10%11[Ti]%12%13[O]%14%15[Ti]%16%17%18([O]%19[Ti]%20%21%22([O]%17[Ti]%17%23([O]3C(C)C)(O[Ti]3%24%25%26[O]%18[Ti]%18%27([O]%16[Ti]%16%28%14([O]%27[Ti]%14%27([O]%13%25[Ti]%13([O]9[Ti]9%25([O]7[Ti]%11([O]%279)(O%16)([O]=C(c7ccncc7)O%25)[O](C(C)C)[Ti]79%10([O]8[Ti]86(O1)(OC(C)C)[O]5[Ti]([O]4%12%17)([O]%20%23)([O]78)([O]%21[Ti]%15%19(O9)([O]=C(c1ccncc1)O%22)[O]%28C(C)C)OC(C)C)OC(C)C)([O]%14%13)OC(C)C)(O2)(OC(C)C)[O]%24C(C)C)([O]%26%18)OC(C)C)OC(C)C)([O]=C(c1ccncc1)O3)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C
• 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: 27.8184 ± 0.0009 Å
• b: 27.8184 ± 0.0009 Å
• c: 13.4328 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10395.2 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No