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Information card for entry 7201236
Preview
| Coordinates | 7201236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 As F6 N2 O2 S12 |
|---|---|
| Calculated formula | C22 H22 As F6 N2 O2 S12 |
| SMILES | C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N(C)C)S1.F[As](F)(F)(F)(F)[F-].C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N(C)C)S1 |
| Title of publication | Charge ordering, symmetry and electronic structure issues and Wigner crystal structure of the quarter-filled band Mott insulators and high pressure metals δ-(EDT-TTF-CONMe2)2X, X = Br and AsF6 |
| Authors of publication | Zorina, Leokadiya; Simonov, Sergey; Mézière, Cécile; Canadell, Enric; Suh, Steve; Brown, Stuart E.; Foury-Leylekian, Pascale; Fertey, Pierre; Pouget, Jean-Paul; Batail, Patrick |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2009 |
| Journal volume | 19 |
| Journal issue | 38 |
| Pages of publication | 6980 |
| a | 7.0157 ± 0.0008 Å |
| b | 6.4219 ± 0.0013 Å |
| c | 35.465 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 92.255 ± 0.013° |
| Cell volume | 1596.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 1 21/a |
| Hall space group symbol | -P 2ac |
| Residual factor for all reflections | 0.1471 |
| Residual factor for significantly intense reflections | 0.0784 |
| Weighted residual factors for significantly intense reflections | 0.1832 |
| Weighted residual factors for all reflections included in the refinement | 0.216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180343 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/12. |
7201236.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201236.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201236.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201236.cif |
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