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Information card for entry 7051808
Preview
| Coordinates | 7051808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (BEDT-TTF)2[Cr(ox)2(2,2'-bipy)],CHCl2CH2Cl |
|---|---|
| Formula | C36 H27 Cl3 Cr N2 O8 S16 |
| Calculated formula | C36 H27 Cl3 Cr N2 O8 S16 |
| SMILES | [Cr]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)[n]1ccccc1c1[n]3cccc1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.ClCC(Cl)Cl |
| Title of publication | Conducting mixed-valence salt of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) with the paramagnetic heteroleptic anion [CrIII(oxalate)2(2,2′-bipyridine)]− |
| Authors of publication | Madalan, Augustin M.; Canadell, Enric; Auban-Senzier, Pascale; Brânzea, Diana; Avarvari, Narcis; Andruh, Marius |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 2 |
| Pages of publication | 333 |
| a | 11.4268 ± 0.0006 Å |
| b | 51.0126 ± 0.0019 Å |
| c | 8.3365 ± 0.0005 Å |
| α | 90° |
| β | 91.829 ± 0.007° |
| γ | 90° |
| Cell volume | 4857 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1013 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7051808.cif |
| 180072 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/18. |
7051808.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7051808.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051808.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051808.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051808.cif |
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