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Information card for entry 7225361
Preview
| Coordinates | 7225361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26 Cu F6 N6 O8 S4 |
|---|---|
| Calculated formula | C28 H26 Cu F6 N6 O8 S4 |
| SMILES | c1ccc(cc1NC1Nc2[n]([Cu]3([n]4c(NC(=[O]3)Nc3cc(ccc3)SC)cccc4)([O]=1)(OS(=O)(C(F)(F)F)=O)OS(=O)(=O)C(F)(F)F)cccc2)SC |
| Title of publication | Anion hydrogen bonding from a ‘revealed’ urea ligand |
| Authors of publication | Qureshi, Naseem; Yufit, Dmitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 28 |
| Pages of publication | 5333 |
| a | 8.2365 ± 0.0003 Å |
| b | 9.636 ± 0.0003 Å |
| c | 11.5943 ± 0.0004 Å |
| α | 110.59 ± 0.02° |
| β | 97 ± 0.02° |
| γ | 103.85 ± 0.02° |
| Cell volume | 814.6 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.874 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225361.cif |
| 185268 | 2016-08-07 | cif/ Updating files of 7225358, 7225359, 7225360, 7225361, 7225362, 7225363 Original log message: Adding full bibliography for 7225358--7225363.cif. |
7225361.cif |
| 183158 | 2016-05-31 | cif/ Adding structures of 7225358, 7225359, 7225360, 7225361, 7225362, 7225363 via cif-deposit CGI script. |
7225361.cif |
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Users of the data should acknowledge the original authors of the
structural data.