Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221841
Preview
| Coordinates | 7221841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalene triiodide THF solvate 12.I3.THF |
|---|---|
| Formula | C38 H34 I3 N2 O S4 |
| Calculated formula | C38 H34 I3 N2 O S4 |
| Title of publication | Contrasting crystal packing arrangements in triiodide salts of radical cations of chiral bis(pyrrolo[3,4-d])tetrathiafulvalenes |
| Authors of publication | Martin, Lee; Yang, Songjie; Brooks, Andrew C.; Horton, Peter N.; Male, Louise; Moulfi, Ourida; Harmand, Lydie; Day, Peter; Clegg, William; Harrington, Ross W.; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 7354 |
| a | 25.5744 ± 0.0005 Å |
| b | 8.9609 ± 0.0002 Å |
| c | 19.6079 ± 0.0005 Å |
| α | 90° |
| β | 123.59 ± 0.001° |
| γ | 90° |
| Cell volume | 3743.2 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287888 (current) | 2023-11-30 | cif/ Corrected the '_chemical_name_systematic' data name in entries 4304586, 7051006, 7221841. |
7221841.cif |
| 171014 | 2015-12-09 | cif/ Updating files of 7221839, 7221840, 7221841, 7221842, 7221843, 7221844 Original log message: Adding full bibliography for 7221839--7221844.cif. |
7221841.cif |
| 153564 | 2015-08-21 | cif/ Adding structures of 7221839, 7221840, 7221841, 7221842, 7221843, 7221844 via cif-deposit CGI script. |
7221841.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.