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Information card for entry 7221839
Preview
| Coordinates | 7221839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(S-N-(1-phenyl)ethylpyrrolo)tetrathiafulvalenetriiodide THF solvate 11.I3.0.5THF |
|---|---|
| Formula | C28 H26 I3 N2 O0.5 S4 |
| Calculated formula | C28 H26 I3 N2 O0.5 S4 |
| SMILES | I[I-]I.S1C(Sc2c1cn(c2)[C@@H](C)c1ccccc1)=C1Sc2cn(cc2S1)[C@@H](C)c1ccccc1.O1CCCC1 |
| 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 | 9.446 ± 0.006 Å |
| b | 17.339 ± 0.011 Å |
| c | 37.04 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6067 ± 6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1169 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.6893 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7221839.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. |
7221839.cif |
| 153564 | 2015-08-21 | cif/ Adding structures of 7221839, 7221840, 7221841, 7221842, 7221843, 7221844 via cif-deposit CGI script. |
7221839.cif |
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