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Information card for entry 1519301
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| Coordinates | 1519301.cif |
|---|
| Formula | C8 H12 Cl Cu N4 O4 |
|---|---|
| Calculated formula | C8 Cl Cu N4 O4 |
| SMILES | C(C)#[N][Cu]([N]#CC)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-] |
| Title of publication | C8H12ClCuN4O4 |
| Authors of publication | Fallis, Ian A.; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2001 |
| Pages of publication | 1044 |
| a | 23.868 ± 0.005 Å |
| b | 8.339 ± 0.0017 Å |
| c | 20.378 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4055.9 ± 1.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1177 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519301.cif |
| 135651 | 2015-05-06 | cif/ Adding structures of 1519301 via cif-deposit CGI script. |
1519301.cif |
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Users of the data should acknowledge the original authors of the
structural data.