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Information card for entry 7221148
Preview
| Coordinates | 7221148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Cu N3 O7 |
|---|---|
| Calculated formula | C18 H15 Cu N3 O7 |
| SMILES | [Cu]12([OH2])(OC(=O)c3[n]1cc(cc3)C(=O)[O-])[n]1ccccc1C(O)(O)c1[n]2cccc1 |
| Title of publication | Water-induced phase transformation of a CuIIcoordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysis |
| Authors of publication | Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, M. Karmele; Barandika, Gotzone; Fidalgo-Marijuan, Arkaitz; Fernández de Luis, Roberto; Arriortua, María I. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 33 |
| Pages of publication | 6346 |
| a | 7.2953 ± 0.0002 Å |
| b | 17.2658 ± 0.0005 Å |
| c | 28.4236 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3580.21 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.855 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7221148.cif |
| 171079 | 2015-12-09 | cif/ Updating files of 7221148, 7221149 Original log message: Adding full bibliography for 7221148--7221149.cif. |
7221148.cif |
| 141541 | 2015-07-10 | cif/ Adding structures of 7221148, 7221149 via cif-deposit CGI script. |
7221148.cif |
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Users of the data should acknowledge the original authors of the
structural data.