Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7020053
Preview
| Coordinates | 7020053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 Cu N10 O7 |
|---|---|
| Calculated formula | C14 H14 Cu N10 O7 |
| SMILES | c1cc[n]2n1c1[n](cccn1)[Cu]12([n]2cccn2c2[n]1cccn2)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine. |
| Authors of publication | Cañellas, Pablo; Bauzá, Antonio; García-Raso, Angel; Fiol, Juan J.; Deyà, Pere M; Molins, Elies; Mata, Ignasi; Frontera, Antonio |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 36 |
| Pages of publication | 11161 - 11169 |
| a | 20.563 ± 0.003 Å |
| b | 7.157 ± 0.004 Å |
| c | 18.26 ± 0.003 Å |
| α | 90° |
| β | 135.21 ± 0.03° |
| γ | 90° |
| Cell volume | 1893.2 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| 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 |
|---|---|---|---|
| 179904 (current) | 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 7/02/00. |
7020053.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020053.cif |
| 66532 | 2012-09-11 | cif/ Adding structures of 7020050, 7020051, 7020052, 7020053 via cif-deposit CGI script. |
7020053.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.