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Information card for entry 4314908
Preview
| Coordinates | 4314908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H16 Cu F12 N6 O6 S8 |
|---|---|
| Calculated formula | C32 H16 Cu F12 N6 O6 S8 |
| SMILES | C1=CSC(=C2SC(=CS2)C(=O)Nc2cncc[n]2[Cu]23(OC(=CC(C(F)(F)F)=[O]2)C(F)(F)F)([n]2c(cncc2)NC(=O)C2=CSC(S2)=C2SC=CS2)[O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)S1 |
| Title of publication | Experimental and Theoretical Studies on Photophysical Properties: Tuning Redox-Active Amido-Tetrathiafulvalene Derivatives in Paramagnetic Coordination Complexes |
| Authors of publication | Fabrice Pointillart; Thomas Cauchy; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 1947 - 1960 |
| a | 9.033 ± 0.001 Å |
| b | 9.7994 ± 0.0017 Å |
| c | 12.562 ± 0.002 Å |
| α | 90.436 ± 0.005° |
| β | 111.043 ± 0.008° |
| γ | 99.41 ± 0.008° |
| Cell volume | 1021.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1297 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4314908.cif |
| 179229 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/49. |
4314908.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314908.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314908.cif |
| 8051 | 2011-02-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4314908 via cif-deposit CGI script. |
4314908.cif |
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