Information card for entry 4118258

Structure parameters

• Formula: C72 H140 O46 Ti17
• Calculated formula: C72 H140 O46 Ti17
• SMILES: C(C)(C)[O]1[Ti]2345[O]67[Ti]89[O]%10%11[Ti]%12%13%14([O]%15[Ti]%16%176(OC(C)C)[O]6[Ti]%1817([O]1[Ti]7%11([O]%11[Ti]%19%10([O]%12C(C)C)(O[Ti]%10%12%20([O]%219[Ti]9([O]%12C(C)C)(O%14)([O]%16[Ti]%12([O]9[Ti]9%21([O]4%12)([O]%20[Ti]4%12([O]%10[Ti]%10%14%16([O]%19[Ti]%19%20%11([O]%10[Ti]%10([O]7%19)(O%18)([O]8%14[Ti]([O]%10C(C)C)([O]4%16)([O]9%12)(OC(C)C)O5)[O]=C(/C=C/c4ccccc4)O%20)OC(C)C)OC(C)C)OC(C)C)OC(C)C)([O]3%17)([O]=C(/C=C/c3ccccc3)O2)OC(C)C)OC(C)C)OC(C)C)OC(C)C)([O]%13[Ti]%1561OC(C)C)OC(C)C)OC(C)C)OC(C)C
• Title of publication: Binding Modes of Carboxylate- and Acetylacetonate-Linked Chromophores to Homodisperse Polyoxotitanate Nanoclusters
• Authors of publication: Jesse D. Sokolow; Elzbieta Trzop; Yang Chen; Jiji Tang; Laura J. Allen; Robert H. Crabtree; Jason B. Benedict; Philip Coppens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11695 - 11700
• a: 29.808 ± 0.001 Å
• b: 14.0777 ± 0.0005 Å
• c: 27.9437 ± 0.001 Å
• α: 90°
• β: 103.594 ± 0.001°
• γ: 90°
• Cell volume: 11397.5 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.2385
• 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