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Information card for entry 7209985
Preview
| Coordinates | 7209985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 Cl2 Cu Fe N2 O15 |
|---|---|
| Calculated formula | C19 H26 Cl2 Cu Fe N2 O15 |
| SMILES | c12c3cccc1C=[N]1CCC[N]4=Cc5cccc6c5[O]5[Cu]14[O]2[Fe]5([O]3C)([O]6C)([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | More surprising differences between two closely similar compartmental ligand families and another dinuclear synthon to stabilize dinuclear–mononuclear cocrystals |
| Authors of publication | Biswas, Arpita; Mandal, Leena; Mondal, Suraj; Lucas, C. Robert; Mohanta, Sasankasekhar |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 29 |
| Pages of publication | 5888 |
| a | 16.3338 ± 0.001 Å |
| b | 10.193 ± 0.0007 Å |
| c | 17.2984 ± 0.0012 Å |
| α | 90° |
| β | 114.814 ± 0.002° |
| γ | 90° |
| Cell volume | 2614.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209985.cif |
| 180430 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99. |
7209985.cif |
| 86891 | 2013-07-12 | cif/ Adding structures of 7209984, 7209985, 7209986, 7209987 via cif-deposit CGI script. |
7209985.cif |
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Users of the data should acknowledge the original authors of the
structural data.