Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7208236
Preview
| Coordinates | 7208236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H34 Cl2 Cu2 N8 O10 |
|---|---|
| Calculated formula | C22 H34 Cl2 Cu2 N8 O10 |
| SMILES | [Cu]1([n]2c(cc(C)n2C[O]1[Cu]12([n]3c(cc(C)[nH]3)C)OCl(=O)(=O)=O)C)([O]1Cn1c(cc(C)[n]21)C)(OCl(=O)(=O)=O)[n]1c(cc(C)[nH]1)C |
| Title of publication | σ-Aromaticity in dinuclear copper(ii) complexes: Novel interaction between perchlorate anion and σ-aromatic [Cu2X2] (X = N or O) core |
| Authors of publication | Banerjee, Ishita; Dolai, Malay; Jana, Atish Dipankar; Das, Kalyan K.; Ali, Mahammad |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 4972 |
| a | 8.915 ± 0.0005 Å |
| b | 18.9641 ± 0.0014 Å |
| c | 9.7505 ± 0.0005 Å |
| α | 90° |
| β | 112.112 ± 0.006° |
| γ | 90° |
| Cell volume | 1527.22 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208236.cif |
| 180413 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208236.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208236.cif |
| 64230 | 2012-08-11 | cif/ Adding structures of 7208236, 7208237 via cif-deposit CGI script. |
7208236.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.