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Information card for entry 4104998
Preview
| Coordinates | 4104998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H26 Cu N2 O14 Se2 |
|---|---|
| Calculated formula | C6 H26 Cu N2 O14 Se2 |
| SMILES | [Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Se](=O)(=O)([O-])[O-].[Se](=O)(=O)([O-])[O-].[NH+]12CC[NH+](CC2)CC1 |
| 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 | 7.1471 ± 0.0005 Å |
| b | 12.6152 ± 0.0008 Å |
| c | 9.9519 ± 0.0007 Å |
| α | 90° |
| β | 91.73 ± 0.003° |
| γ | 90° |
| Cell volume | 896.88 ± 0.11 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
4104998.cif |
| 178795 | 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 4/10/49. |
4104998.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104998.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104998.cif |
| 30175 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104998 via cif-deposit CGI script. |
4104998.cif |
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Users of the data should acknowledge the original authors of the
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