Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7029371
Preview
| Coordinates | 7029371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tTTF-I,ClO4,CH2Cl2 |
|---|---|
| Chemical name | trimethyleneiodotetrathiafulvalenium perchlorate, dichloromethane solvate |
| Formula | C10 H9 Cl3 I O4 S4 |
| Calculated formula | C10 H9 Cl3 I O4 S4 |
| SMILES | IC1=CSC(S1)=C1SC2=C(S1)CCC2.Cl(=O)(=O)(=O)[O-].ClCCl |
| Title of publication | Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions. |
| Authors of publication | Shin, Kyoung-Soon; Jeannin, Olivier; Brezgunova, Mariya; Dahaoui, Slimane; Aubert, Emmanuel; Espinosa, Enrique; Auban-Senzier, Pascale; Swietlik, Roman; Frąckowiak, Arkadiusz; Fourmigué, Marc |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 14 |
| Pages of publication | 5280 - 5291 |
| a | 8.4339 ± 0.0001 Å |
| b | 8.4826 ± 0.0001 Å |
| c | 12.9439 ± 0.0001 Å |
| α | 83.075 ± 0.004° |
| β | 77.921 ± 0.005° |
| γ | 73.856 ± 0.004° |
| Cell volume | 867.89 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179999 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93. |
7029371.cif |
| 107136 | 2014-03-18 | cif/ Adding structures of 7029370, 7029371, 7029372, 7029373, 7029374 via cif-deposit CGI script. |
7029371.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.