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Information card for entry 4349477
Preview
| Coordinates | 4349477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4349477.cif |
| 234805 | 2019-11-23 | cif/ Adding structures of 4349477 via cif-deposit CGI script. |
4349477.cif |
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