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Information card for entry 7203806
Preview
| Coordinates | 7203806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H28 Cu3 N12 S36 |
|---|---|
| Calculated formula | C64 H28 Cu3 N12 S36 |
| SMILES | [Cu]12(Sc3nccnc3S1)Sc1nccnc1S2.[Cu]12(Sc3nccnc3S1)Sc1nccnc1S2.[Cu]12(Sc3nccnc3S1)Sc1nccnc1S2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2 |
| Title of publication | Multistability in a family of DT‒TTF organic radical based compounds (DT‒TTF)4[M(L)2]3 (M = Au, Cu; L = pds, pdt, bdt) |
| Authors of publication | Dias, João C.; Ribas, Xavi; Morgado, Jorge; Seiça, João; Lopes, Elsa B.; Santos, Isabel C.; Henriques, Rui T.; Almeida, Manuel; Wurst, Klaus; Foury-Leylekian, Pascale; Canadell, Enric; Vidal-Gancedo, José; Veciana, Jaume; Rovira, Concepció |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2005 |
| Journal volume | 15 |
| Journal issue | 31 |
| Pages of publication | 3187 |
| a | 32.5313 ± 0.0002 Å |
| b | 9.4923 ± 0.0004 Å |
| c | 26.3669 ± 0.0007 Å |
| α | 90° |
| β | 99.166 ± 0.002° |
| γ | 90° |
| Cell volume | 8038.1 ± 0.4 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180369 (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 7/20/38. |
7203806.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203806.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203806.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203806.cif |
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