Information card for entry 4118260

Structure parameters

• Formula: C216 H342 N6 O92 Ti34
• Calculated formula: C144 H270 N6 O92 Ti34
• SMILES: C1(c2ccc(cc2)N(C)C)=[O][Ti]234([O]5[Ti]6789[O]%10%11[Ti]%12%13[O]%14%15[Ti]%16%17%18([O]8[Ti]8%19%20%21[O]9([Ti]9%22%10([O]%19[Ti]%10%14([O]%188)([O]8[Ti]%14%18%19([O]%10[Ti]%10%15([O]%17C(C)C)([O]%18[Ti]%15%17%18([O]%23%13[Ti]%13%24(O[Ti]5%11([O]3[Ti]35%11([O]%25%12[Ti]([O]27)([O]43)([O](C(C)C)[Ti]2%25([O]%17[Ti]3([O]%18%13)([O]52)([O]%24%11)[O]=C(O3)c2ccc(N(C)C)cc2)(O%10)OC(C)C)(OC(C)C)O%16)OC(C)C)([O]%22C(C)C)OC(C)C)(OC(C)C)[O](C(C)C)[Ti]8%23(O9)([O]%14%15)OC(C)C)OC(C)C)OC(C)C)[O]=C(c2ccc(N(C)C)cc2)O%19)OC(C)C)OC(C)C)[Ti]234(O6)[O]5[Ti]678([O]9%10[Ti]%11%12[O]%13%14[Ti]%15%165(O[Ti]5%17%18([O]%19%11[Ti]%11%22([O]%18C(C)C)([O]%18[Ti]%23%24%25([O]%26%12[Ti]%12%27%28(O[Ti]%29%10([O]6[Ti]6%10([O]75)([O]%29[Ti]5%19([O]%176)([O]%22[Ti]6%18([O]%25%12)([O]%275)[O]=C(c5ccc(N(C)C)cc5)O6)OC(C)C)[O]=C(c5ccc(cc5)N(C)C)O%10)([O](C(C)C)[Ti]59([O]%2128)([O]4[Ti]2%13([O]3%16)([O]3[Ti]46([O]2[Ti]%14([O]%15C(C)C)([O]%244)(OC(C)C)O%11)([O]%23[Ti]%263(O5)([O]%28C(C)C)OC(C)C)[O]=C(c2ccc(N(C)C)cc2)O6)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)O%20)OC(C)C)O1
• 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: 15.1566 ± 0.0009 Å
• b: 20.9363 ± 0.0013 Å
• c: 23.8427 ± 0.0014 Å
• α: 104.868 ± 0.002°
• β: 103.544 ± 0.002°
• γ: 99.587 ± 0.002°
• Cell volume: 6899.3 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No