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Information card for entry 4025956
Preview
| Coordinates | 4025956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H10 F3 N O6 S4 |
|---|---|
| Calculated formula | C18 H10 F3 N O6 S4 |
| SMILES | S1C(SC(=C1C(=O)OC)C(=O)OC)=C1Sc2c(S1)cc1c(c2)C(=O)N(C1=O)CC(F)(F)F |
| Title of publication | Benzodicarbomethoxytetrathiafulvalene Derivatives as Soluble Organic Semiconductors |
| Authors of publication | Francisco Otón; Raphael Pfattner; Neil S. Oxtoby; Marta Mas-Torrent; Klaus Wurst; Xavier Fontrodona; Yoann Olivier; Jérôme Cornil; Jaume Veciana; Concepció Rovira |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 154 - 163 |
| a | 7.893 ± 0.003 Å |
| b | 8.096 ± 0.003 Å |
| c | 16.569 ± 0.006 Å |
| α | 92.716 ± 0.007° |
| β | 100.458 ± 0.006° |
| γ | 107.625 ± 0.006° |
| Cell volume | 986.4 ± 0.6 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025956.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025956.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025956.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025956.cif |
| 37365 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025956 via cif-deposit CGI script. |
4025956.cif |
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Users of the data should acknowledge the original authors of the
structural data.