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Information card for entry 7112054
Preview
| Coordinates | 7112054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H25 Cl Cu N6 O7 |
|---|---|
| Calculated formula | C25 H25 Cl Cu N6 O7 |
| SMILES | [Cu]123([n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1cccc([n]31)NCc1ccccc1)ON(=O)=O.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Peroxynitrite chemistry derived from nitric oxide reaction with a Cu(II)-OOH species and a copper mediated NO reductive coupling reaction |
| Authors of publication | Sunghee Kim; Maxime A. Siegler; Kenneth D. Karlin |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2844 |
| a | 10.2366 ± 0.0015 Å |
| b | 11.5506 ± 0.0016 Å |
| c | 12.0967 ± 0.0012 Å |
| α | 111.662 ± 0.012° |
| β | 94.591 ± 0.01° |
| γ | 98.2 ± 0.012° |
| Cell volume | 1301.9 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0357 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112054.cif |
| 180234 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112054.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112054.cif |
| 103760 | 2014-03-07 | cif/ Adding structures of 7112054 via cif-deposit CGI script. |
7112054.cif |
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