Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4333320
Preview
| Coordinates | 4333320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H32 Cu4 F12 N4 O8 |
|---|---|
| Calculated formula | C28 H32 Cu4 F12 N4 O8 |
| SMILES | [Cu]1234OC(=CC(=[N]1CC[O]12[Cu]256OC(=CC(=[N]2CC[O]35[Cu]235[N](=C(C=C(O2)C(F)(F)F)C)CC[O]43[Cu]231[N](=C(C=C(O2)C(F)(F)F)C)CC[O]653)C)C(F)(F)F)C)C(F)(F)F |
| Title of publication | Cubane variations: syntheses, structures, and magnetic property analyses of lanthanide(III)-copper(II) architectures with controlled nuclearities. |
| Authors of publication | Aronica, Christophe; Chastanet, Guillaume; Pilet, Guillaume; Le Guennic, Boris; Robert, Vincent; Wernsdorfer, Wolfgang; Luneau, Dominique |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 15 |
| Pages of publication | 6108 - 6119 |
| a | 13.807 ± 0.005 Å |
| b | 12.319 ± 0.005 Å |
| c | 22.65 ± 0.005 Å |
| α | 90° |
| β | 96.768 ± 0.005° |
| γ | 90° |
| Cell volume | 3826 ± 2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| 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 | 0.1363 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections | 0.124 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0021 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4333320.cif |
| 179436 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33. |
4333320.cif |
| 116736 | 2014-06-13 | cif/ Updating files of 4333320, 4333321, 4333322, 4333323 Original log message: Adding full bibliography for 4333320--4333323.cif. |
4333320.cif |
| 98928 | 2014-01-30 | cif/ Adding structures of 4333320 via cif-deposit CGI script. |
4333320.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.