Information card for entry 4118252

Structure parameters

• Formula: C93 H162 Cl2 N4 O48 Ti17
• Calculated formula: C93 H162 Cl2 N4 O48 Ti17
• SMILES: C(C)(C)O[Ti]1234[O]56[Ti]78[O]9%10[Ti]%11%12%13([O]1[Ti]1%14%15([O]4[Ti]4%165([O]%14[Ti]59([O]%131)([O]1[Ti]9%13%14([O]5[Ti]5%10([O]%12C(C)C)([O]%13[Ti]%10%12%13([O]%178[Ti]8%18(O[Ti]%196([O]3[Ti]36%20([O]2[Ti]2%21([O]%227[Ti]7([O]%21C(C)C)([O]%12[Ti]%12%21([O]%138)([O]7[Ti]%22([O]32)([O]%196)([O]%18%21)OC(C)C)[O]=C(C(=C(C)O%12)c2ccc(cc2)N)C)(O5)OC(C)C)(OC(C)C)O%11)[O]=C(C(=C(C)O%20)c2ccc(cc2)N)C)([O]%16C(C)C)OC(C)C)(OC(C)C)[O](C(C)C)[Ti]1%17(O4)([O]9%10)OC(C)C)OC(C)C)OC(C)C)OC(=C(C(C)=[O]%14)c1ccc(cc1)N)C)OC(C)C)OC(C)C)OC(=C(C(C)=[O]%15)c1ccc(cc1)N)C)OC(C)C.C(Cl)Cl
• 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: 15.698 ± 0.0006 Å
• b: 17.3278 ± 0.0006 Å
• c: 26.4054 ± 0.001 Å
• α: 90.276 ± 0.001°
• β: 98.604 ± 0.001°
• γ: 113.181 ± 0.001°
• Cell volume: 6512.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No