Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116630
Preview
| Coordinates | 7116630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | a40401a |
|---|---|
| Formula | C28 H29 Cl2 Cu N5 O2 |
| Calculated formula | C28 H29 Cl2 Cu N5 O2 |
| SMILES | [Cu]12(Cl)([n]3ccccc3c3[n]1c(cc(c3)c1ccccc1)c1[n]2cccc1)[n]1ccc(N(C)C)cc1.[Cl-].O.O |
| Title of publication | The electronic effects of ligands on metal-coordination geometry: a key role in the visual discrimination of dimethylaminopyridine and its application towards chemo-switch |
| Authors of publication | Weiwei Fang; Cong Liu; Jiangbo Chen; Zhengwei Lu; Zhi-Ming Li; Xiaoling Bao; Tao Tu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 4267 |
| a | 10.758 ± 0.004 Å |
| b | 10.951 ± 0.004 Å |
| c | 12.045 ± 0.005 Å |
| α | 87.424 ± 0.005° |
| β | 78.339 ± 0.005° |
| γ | 79.489 ± 0.005° |
| Cell volume | 1366.4 ± 0.9 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 | 0.0874 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1876 |
| Weighted residual factors for all reflections included in the refinement | 0.2032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116630.cif |
| 180280 | 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 7/11/66. |
7116630.cif |
| 132597 | 2015-03-02 | cif/ Adding structures of 7116628, 7116629, 7116630, 7116631 via cif-deposit CGI script. |
7116630.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.