Information card for entry 4118259

Structure parameters

• Formula: C89 H182 O60 Ti18
• Calculated formula: C78 H158 O57 Ti18
• SMILES: C1(CC)=[O][Ti]234(OC(C)(C)C)O[Ti]5678[O]9[Ti]%10%11%12[O]%13[Ti]%14%15%16([O]2[Ti]2%17([O]%15[Ti]%15%18%13([O]=C(CC)O2)[O]%17[Ti]2%13%17([O]%18[Ti]%18%19%20([O]=C(CC)O2)[O]2%17[Ti]%17%21([O]5%13)([O]6[Ti]59([O]%11[Ti]69([O]%12[Ti]%11%12(O%15)([O]9[Ti]9([O]6[Ti]6(O5)([O]9[Ti]59%13([O]%20[Ti]%15%202([O]%21[Ti]([O]65)([O]9%15)([O]=C(CC)O%13)(OC(CC)=[O]%20)OC(C)(C)C)OC(C)(C)C)OC(C)(C)C)OC(C)(C)C)([O]%19%11)([O]=C(CC)O%12)OC(C)(C)C)OC(C)(C)C)OC(C)(C)C)([O]=C(CC)O7)[O]%18%17)[O]=C(CC)O8)OC(C)(C)C)([O]=C(CC)O%16)OC(C)(C)C)[O]3[Ti]([O]=C(CC)O4)([O]%14C(C)(C)C)(O1)(OC(C)(C)C)O%10
• 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: 14.2444 ± 0.0006 Å
• b: 19.1492 ± 0.0008 Å
• c: 26.1335 ± 0.001 Å
• α: 75.139 ± 0.001°
• β: 84.942 ± 0.001°
• γ: 77.348 ± 0.001°
• Cell volume: 6718.8 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No