Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108589
Preview
Coordinates | 2108589.cif |
---|---|
Structure factors | 2108589.hkl |
Original paper (by DOI) | HTML |
Formula | C52 H28 Cu2 N12 O24 |
---|---|
Calculated formula | C52 H28 Cu2 N12 O24 |
SMILES | c1ccc2c3c4c(cc2)ccc[n]4[Cu]2([n]13)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)[O]=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)O[Cu]1([n]3c4c5c(ccc[n]15)ccc4ccc3)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)[O]=C(O2)c1cc(cc(c1)N(=O)=O)N(=O)=O |
Title of publication | Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes |
Authors of publication | Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 2 |
a | 11.285 ± 0.003 Å |
b | 26.65 ± 0.003 Å |
c | 9.4293 ± 0.0017 Å |
α | 90° |
β | 111.31 ± 0.02° |
γ | 90° |
Cell volume | 2641.9 ± 1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0782 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1321 |
Weighted residual factors for all reflections included in the refinement | 0.1476 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
249321 (current) | 2020-03-12 | cif/ hkl/ Adding structures of 2108588, 2108589 via cif-deposit CGI script. |
2108589.cif 2108589.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.