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Information card for entry 7209987
Preview
| Coordinates | 7209987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C69 H68 Cl2 Cu3 Fe N6 O24 |
|---|---|
| Calculated formula | C69 H68 Cl2 Cu3 Fe N6 O24 |
| SMILES | c12c(cccc1C=[N]1c3ccccc3[N]3=Cc4cccc(c4[O]4[Cu]13[O]2[Fe]4([OH2])([OH]C)[OH]C)OC)OC.c12c(cccc1C=[N]1c3ccccc3[N]3[Cu]1(O2)Oc1c(C=3)cccc1OC)OC.c12c(cccc1C=[N]1c3ccccc3[N]3=Cc4cccc(c4O[Cu]13O2)OC)OC.CO.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 | 11.557 ± 0.002 Å |
| b | 26.632 ± 0.005 Å |
| c | 22.822 ± 0.005 Å |
| α | 90° |
| β | 95.719 ± 0.006° |
| γ | 90° |
| Cell volume | 6989 ± 2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| 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. |
7209987.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. |
7209987.cif |
| 86891 | 2013-07-12 | cif/ Adding structures of 7209984, 7209985, 7209986, 7209987 via cif-deposit CGI script. |
7209987.cif |
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Users of the data should acknowledge the original authors of the
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