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Information card for entry 7021181
Preview
| Coordinates | 7021181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H27 Cl2 Cu N7 O8 |
|---|---|
| Calculated formula | C21 H27 Cl2 Cu N7 O8 |
| SMILES | [Cu]1234[n]5ccccc5C[NH]1CC[N]2(Cc1[n]3cccc1)Cc1[n]4ccn1C.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Nitric oxide reactivity of Cu(ii) complexes of tetra- and pentadentate ligands: structural influence in deciding the reduction pathway. |
| Authors of publication | Kumar, Pankaj; Kalita, Apurba; Mondal, Biplab |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 16 |
| Pages of publication | 5731 - 5739 |
| a | 8.9766 ± 0.0002 Å |
| b | 9.9809 ± 0.0002 Å |
| c | 16.3225 ± 0.0004 Å |
| α | 91.17 ± 0.001° |
| β | 94.844 ± 0.001° |
| γ | 110.289 ± 0.001° |
| Cell volume | 1364.84 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.155 |
| Weighted residual factors for all reflections included in the refinement | 0.1674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7021181.cif |
| 179916 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/11. |
7021181.cif |
| 86123 | 2013-05-09 | cif/ Adding structures of 7021178, 7021179, 7021180, 7021181 via cif-deposit CGI script. |
7021181.cif |
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Users of the data should acknowledge the original authors of the
structural data.