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Information card for entry 4105000
Preview
| Coordinates | 4105000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H12 Cu D14 N2 O14 Se2 |
|---|---|
| Calculated formula | C6 H12 Cu D14 N2 O14 Se2 |
| SMILES | [N+]12([2H])CC[N+]([2H])(CC1)CC2.[Cu]([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])[O]([2H])[2H].[Se](=O)(=O)([O-])[O-].[Se](=O)(=O)([O-])[O-] |
| Title of publication | New Ferroelectrics Based on Divalent Metal Ion Alum |
| Authors of publication | Wen Zhang; Li-Zhuang Chen; Ren-Gen Xiong; Takayoshi Nakamura; Songping D. Huang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12544 - 12545 |
| a | 7.1403 ± 0.0005 Å |
| b | 12.6022 ± 0.0009 Å |
| c | 9.9441 ± 0.0006 Å |
| α | 90° |
| β | 91.936 ± 0.002° |
| γ | 90° |
| Cell volume | 894.29 ± 0.1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105000.cif |
| 178796 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/50. |
4105000.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105000.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105000.cif |
| 30177 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4105000 via cif-deposit CGI script. |
4105000.cif |
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