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Information card for entry 7001196
Preview
| Coordinates | 7001196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H16 Cu F12 N6 O4 S8 |
|---|---|
| Calculated formula | C32 H16 Cu F12 N6 O4 S8 |
| SMILES | C1=CSC(S1)=C1SC=C(/C=N/c2c[n](ccn2)[Cu]23([n]4cc(/N=C/C5=CSC(=C6SC=CS6)S5)ncc4)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)S1 |
| Title of publication | Coordination complexes with the redox active tetrathiafulvalene based imino-pyrazine ligand: syntheses, a radical cation salt, crystal structures and electrochemistry |
| Authors of publication | Cosquer, Goulven; Pointillart, Fabrice; Le Gal, Yann; Golhen, Stéphane; Cador, Olivier; Ouahab, Lahcène |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 18 |
| Pages of publication | 3495 - 3502 |
| a | 9.006 ± 0.005 Å |
| b | 9.892 ± 0.005 Å |
| c | 13.08 ± 0.005 Å |
| α | 72.664 ± 0.005° |
| β | 77.412 ± 0.005° |
| γ | 68.977 ± 0.005° |
| Cell volume | 1030.2 ± 0.9 Å3 |
| 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7001196.cif |
| 179708 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/11. |
7001196.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7001196.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7001196.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7001196.cif |
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