Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114125
Preview
| Coordinates | 4114125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tetrasodium bis(N,N'-1,4-phenylenebis(oxamate)) cuprate(II) undecahydrate |
|---|---|
| Formula | C20 H30 Cu2 N4 Na4 O23 |
| Calculated formula | C20 H8 Cu2 N4 Na4 O23 |
| SMILES | O.[Na+].O.[Na+].O.[Cu]123(N(c4ccc(cc4)N4C(=O)C(=O)O[Cu]54(N(c4ccc(cc4)N1C(=O)C(=O)O3)C(=O)C(=O)O5)[OH2])C(=O)C(=O)O2)[OH2].[Na+].O.O.O.O.[Na+].O.O |
| Title of publication | Long-Range Magnetic Coupling through Extended π-Conjugated Aromatic Bridges in Dinuclear Copper(II) Metallacyclophanes |
| Authors of publication | Emilio Pardo; Juan Faus; Miguel Julve; Francesc Lloret; M. Carmen Muñoz; Joan Cano; Xavier Ottenwaelder; Yves Journaux; Rosa Carrasco; Gonzalo Blay; Isabel Fernández; Rafael Ruiz-García |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 10770 - 10771 |
| a | 5.765 ± 0.0003 Å |
| b | 11.109 ± 0.0006 Å |
| c | 13.156 ± 0.0008 Å |
| α | 100.428 ± 0.002° |
| β | 98.991 ± 0.0017° |
| γ | 92.456 ± 0.004° |
| Cell volume | 816.26 ± 0.08 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 | 0.0849 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.2193 |
| Weighted residual factors for all reflections included in the refinement | 0.2278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114125.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114125.cif |
| 67407 | 2012-09-25 | cif/ Adding structures of 4114125 via cif-deposit CGI script. |
4114125.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.