Information card for entry 4348173

Structure parameters

• Formula: C48 H112 O32 Ti12
• Calculated formula: C48 H112 O32 Ti12
• SMILES: C(C)(C)O[Ti]1234[O](C(C)C)[Ti]567([O]1[Ti]1([O]2C(C)C)(OC(C)C)(O5)[O]2[Ti]58([O]9[Ti]%10%11%12([O]%13[Ti]%14%15(OC(C)C)([O](C(C)C)[Ti]%16%13(OC(C)C)(O%10)[O]%10[Ti]%13([O]6[Ti]6([O]1[Ti]2(OC(C)C)([O]5%12)[O]%146)(OC(C)C)[O]%15%13)(OC(C)C)[O]7[Ti]1%10([O]%16[Ti]9(OC(C)C)([O]31)[O]48)OC(C)C)[O]%11C(C)C)OC(C)C)OC(C)C)OC(C)C
• 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: 13.049 ± 0.004 Å
• b: 20.954 ± 0.007 Å
• c: 16.953 ± 0.004 Å
• α: 90°
• β: 121.536 ± 0.017°
• γ: 90°
• Cell volume: 3951 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1594
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2332
• Weighted residual factors for all reflections included in the refinement: 0.292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No