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Information card for entry 3500125
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| Coordinates | 3500125.cif |
|---|---|
| Structure factors | 3500125.hkl |
| Formula | C12 H16 Cl2 Cu N8 O12 |
|---|---|
| Calculated formula | C12 H16 Cl2 Cu N8 O12 |
| SMILES | [Cu]([n]1cnn2c1NC(C)=CC2=O)([n]1cnc2NC(C)=CC(=O)n12)([OH2])([OH2])OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-] |
| Authors of publication | Noelia Santamaría; Miguel Quirós; Juan M. Salas |
| Journal of publication | Personal communication to COD |
| Year of publication | 2022 |
| a | 13.338 ± 0.009 Å |
| b | 13.199 ± 0.009 Å |
| c | 23.572 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4150 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.1593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274737 (current) | 2022-04-28 | cif/ hkl/ Adding structures of 3500125 via cif-deposit CGI script. |
3500125.cif 3500125.hkl |
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