Information card for entry 4348184

Structure parameters

• Formula: C57 H135 Ca Cl O33 Ti11
• Calculated formula: C57 H135 Ca Cl O33 Ti11
• SMILES: [Ti]123([O]4[Ti]56([O]1[Ti]178([O]9[Ti]%10%11([O]%12[Ti]%13%14([O]%15[Ti]%16%12([O]%11[Ti]%11([O]5[Ti]5%12([O]%17[Ti]%184([O]3[Ca]3([O]2[Ti]9([O]%10C(C)C)(OC(C)C)([O]%143)[O]8C(C)C)([O]%13[Ti]%15%17([O]%18C(C)C)([O]5C(C)C)OC(C)C)([OH]C(C)C)Cl)([O]%12C(C)C)OC(C)C)([O]%16%11)OC(C)C)([O]61)OC(C)C)OC(C)C)OC(C)C)([O]7C(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C.CC(C)O
• Title of publication: Effects of Substitutional Dopants on the Photoresponse of a Polyoxotitanate Cluster.
• Authors of publication: Hu, Junyi; Zhan, Lijie; Zhang, Guanyun; Zhang, Qun; Du, Lin; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8493 - 8501
• a: 15.036 ± 0.004 Å
• b: 15.163 ± 0.004 Å
• c: 39.981 ± 0.01 Å
• α: 90°
• β: 92.091 ± 0.003°
• γ: 90°
• Cell volume: 9109 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1975
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2747
• 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: No
• Has Fobs: No