Information card for entry 4103181

Structure parameters

• Formula: C84 H178 O61 Ti18
• Calculated formula: C84 H178 O61 Ti18
• SMILES: C(C)(C)(C)O[Ti]1234[O]5[Ti]6789[O]%10[Ti]%11%12([O]%13[Ti]%145([O]2[Ti]25([O]3[Ti]3%15%16[O]%17[Ti]%18%19%20%21[O]%22[Ti]%23([O]%248[Ti]8%25%10([O]%10[Ti]%26([O]%11[Ti]%13([O]%142)(O[Ti]2%10%17([O]5%15)([O]6[Ti]%22%24([O]%25%26)([O]=C(C)O%20)[O]%182)[O]=C(C)O%21)OC(C)(C)C)([O]=C(C)O%12)(OC(C)=[O]8)OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)([O]2[Ti]56(O1)([O]9%23)[O]3[Ti]1389[O]6[Ti]2(OC(C)(C)C)([O]=C(C)O3)([O]1[Ti]12(O%19)([O]8[Ti](O%16)([O]9C(C)(C)C)([O]=C(C)O1)(OC(C)(C)C)OC(C)=[O]2)OC(C)(C)C)[O]=C(C)O5)[O]=C(C)O7)OC(C)(C)C)(OC(C)(C)C)[O]=C(C)O4)OC(C)(C)C.C(C)(C)(C)O.C(C)(C)(C)O.C(C)(C)(C)O.C(C)(C)(C)O
• Title of publication: Large Polyoxotitanate Clusters: Well-Defined Models for Pure-Phase TiO2Structures and Surfaces
• Authors of publication: Jason B. Benedict; Renata Freindorf; Elzbieta Trzop; Jeffrey Cogswell; Philip Coppens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13669 - 13671
• a: 12.6425 ± 0.0007 Å
• b: 18.9568 ± 0.001 Å
• c: 29.532 ± 0.0017 Å
• α: 76.349 ± 0.002°
• β: 82.7 ± 0.002°
• γ: 87.053 ± 0.002°
• Cell volume: 6820.3 ± 0.7 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: 0.0689
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No