Information card for entry 4349477

Structure parameters

• Formula: C42 H105 Er O28 Ti8
• Calculated formula: C42 H105 Er O28 Ti8
• SMILES: [Er]1234567[O]8([Ti]9([O]1CC)([O]14[Ti]48([O]7[Ti]78%10([O]%116[Ti]6%12([O]2([Ti]%11([O]3CC)([O]6CC)(OCC)OCC)CC)([O]5[Ti]231(OCC)[O]([Ti]1(O4)([O]73[Ti](O%12)([O]2CC)([O]8CC)([O]1CC)OCC)([O]%10CC)OCC)CC)OCC)OCC)([O]9CC)OCC)(OCC)OCC)CC
• Title of publication: An integrated electrochromic supercapacitor based on nanostructured Er-containing titania using an Er(iii)-doped polyoxotitanate cage
• Authors of publication: Lv, Yaokang; Du, Weishi; Ren, Yan; Cai, Zhiwei; Yu, Kuai; Zhang, Cheng; Chen, Zuofeng; Wright, Dominic S.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1119
• a: 12.7613 ± 0.0011 Å
• b: 13.6635 ± 0.0012 Å
• c: 22.0141 ± 0.0017 Å
• α: 98.633 ± 0.003°
• β: 95.552 ± 0.003°
• γ: 108.856 ± 0.002°
• Cell volume: 3547.8 ± 0.5 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No