Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022635
Preview
| Coordinates | 2022635.cif |
|---|---|
| Structure factors | 2022635.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate |
|---|---|
| Formula | C42 H32 Cu N6 O8 |
| Calculated formula | C42 H32 Cu N6 O8 |
| SMILES | [Cu]12(Oc3c(cc(N(=O)=O)cc3)c3[n]1c(c([nH]3)c1ccccc1)c1ccccc1)Oc1c(cc(N(=O)=O)cc1)c1[n]2c(c([nH]1)c1ccccc1)c1ccccc1.O.O |
| Title of publication | Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Chettri, Sailesh; Brahman, Dhiraj; Sinha, Biswajit; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica, Section E: Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| Pages of publication | 1664 - 1671 |
| a | 13.2752 ± 0.0002 Å |
| b | 25.1602 ± 0.0004 Å |
| c | 11.1166 ± 0.0002 Å |
| α | 90° |
| β | 104.256 ± 0.001° |
| γ | 90° |
| Cell volume | 3598.68 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276695 (current) | 2022-07-07 | cif/ hkl/ Adding structures of 2022635 via cif-deposit CGI script. |
2022635.cif 2022635.hkl |
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.