Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7210321
Preview
| Coordinates | 7210321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H39 Cu N7 O11 |
|---|---|
| Calculated formula | C43 H39 Cu N7 O11 |
| SMILES | [Cu]12([n]3c(ccc(C(=O)[O-])c3)C(=O)O1)([n]1c(ccc(C(=O)[O-])c1)C(=O)O2)[OH2].Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.N(C=O)(C)C.O |
| Title of publication | Insight into the connecting roles of interaction synthons and water clusters within different transition metal coordination compounds of pyridine-2,5-dicarboxylic acid: experimental and theoretical studies |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Biabani, Marzieh; Lippolis, Vito; Chahkandi, Mohammad; Bazzicalupi, Carla |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 34 |
| Pages of publication | 6752 |
| a | 9.5388 ± 0.0004 Å |
| b | 9.6007 ± 0.0003 Å |
| c | 11.3978 ± 0.0005 Å |
| α | 83.76 ± 0.003° |
| β | 84.192 ± 0.003° |
| γ | 69.97 ± 0.004° |
| Cell volume | 972.57 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210321.cif |
| 180434 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03. |
7210321.cif |
| 87597 | 2013-08-27 | cif/ Adding structures of 7210318, 7210319, 7210320, 7210321, 7210322 via cif-deposit CGI script. |
7210321.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.