Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105779
Preview
| Coordinates | 2105779.cif |
|---|---|
| Structure factors | 2105779.hkl |
| Original IUCr paper | HTML |
| Formula | C28 H8 F4 I4 N4 S12 |
|---|---|
| Calculated formula | C28 H8 F4 I4 N4 S12 |
| SMILES | IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.N#CC(=c1c(F)c(F)c(=C(C#N)C#N)c(c1F)F)C#N |
| Title of publication | C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks |
| Authors of publication | Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 141 - 148 |
| a | 11.003 ± 0.0004 Å |
| b | 12.7689 ± 0.0004 Å |
| c | 14.9201 ± 0.0005 Å |
| α | 104.906 ± 0.002° |
| β | 106.449 ± 0.002° |
| γ | 95.863 ± 0.002° |
| Cell volume | 1907.83 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0969 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105779.cif 2105779.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105779.cif 2105779.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105779.cif 2105779.hkl |
| 107919 | 2014-03-23 | cif/ hkl/ Adding structures of 2105776, 2105777, 2105778, 2105779 via cif-deposit CGI script. |
2105779.cif 2105779.hkl |
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.