Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7203807
Preview
| Coordinates | 7203807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H8 Cu N4 S10 |
|---|---|
| Calculated formula | C18 H8 Cu N4 S10 |
| SMILES | [Cu]12(Sc3nccnc3S2)Sc2nccnc2S1.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 | 11.8136 ± 0.0004 Å |
| b | 10.5663 ± 0.0003 Å |
| c | 18.5831 ± 0.00007 Å |
| α | 90° |
| β | 101.834 ± 0.002° |
| γ | 90° |
| Cell volume | 2270.35 ± 0.1 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| 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. |
7203807.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203807.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203807.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203807.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.