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Information card for entry 7206028
Preview
| Coordinates | 7206028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (EDTTTFImH)2(CLA) |
|---|---|
| Chemical name | (EDTTTFImH)2(CLA) |
| Formula | C28 H18 Cl2 N4 O4 S12 |
| Calculated formula | C28 H18 Cl2 N4 O4 S12 |
| SMILES | C12=C(SC(S2)=C2SC(=CS2)c2[nH]cc[nH+]2)SCCS1.[O-]C1=C(Cl)C(=O)C([O-])=C(C1=O)Cl.c1(C2=CSC(=C3SC4=C(S3)SCCS4)S2)[nH]cc[nH+]1 |
| Title of publication | Proton-transfer salts between an EDT-TTF derivative having imidazole-ring and anilic acids: multi-dimensional networks by acid‒base hydrogen-bonds, π-stacks and chalcogen atom interactions |
| Authors of publication | Murata, Tsuyoshi; Yakiyama, Yumi; Nakasuji, Kazuhiro; Morita, Yasushi |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3689 |
| a | 16.382 ± 0.0014 Å |
| b | 10.512 ± 0.0004 Å |
| c | 21.654 ± 0.002 Å |
| α | 90° |
| β | 108.56 ± 0.004° |
| γ | 90° |
| Cell volume | 3535 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180391 (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 7/20/60. |
7206028.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206028.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206028.cif |
| 21318 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7206028, 7206029 via cif-deposit CGI script. |
7206028.cif |
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Users of the data should acknowledge the original authors of the
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