Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551564
Preview
| Coordinates | 1551564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H31 Cl3 Cu2 N4 O6 |
|---|---|
| Calculated formula | C34 H31 Cl3 Cu2 N4 O6 |
| SMILES | c12c(cc(cc1)Cl)C=[N]1CC[N]34[Cu]1(O2)([O]1[Cu]25[N](C3c3c1ccc(c3)Cl)(CC4)CC[N]2=Cc1c(O5)ccc(Cl)c1)OC(=O)c1ccccc1.O |
| Title of publication | μ-Phenolato-μ-benzoato-bridged Dinuclear Copper(II) Cluster with a Ferromagnetic Coupling |
| Authors of publication | MIKURIYA, Masahiro; SATO, Yuya; YOSHIOKA, Daisuke |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2018 |
| Journal volume | 34 |
| Journal issue | 0 |
| Pages of publication | 51 |
| a | 26.016 ± 0.007 Å |
| b | 15.634 ± 0.004 Å |
| c | 18.36 ± 0.005 Å |
| α | 90° |
| β | 109.073 ± 0.003° |
| γ | 90° |
| Cell volume | 7058 ± 3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551564.cif |
| 216174 | 2019-06-20 | cif/ Adding structures of 1551564 via cif-deposit CGI script. |
1551564.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.