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Information card for entry 7229321
Preview
| Coordinates | 7229321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H6 F2 O S3 |
|---|---|
| Calculated formula | C15 H6 F2 O S3 |
| Title of publication | Structure and Characterization of Charge Transfer Complexes of Benzo[1,2-b:3,4-b’:5,6-b”]trithiophene [C3h-BTT] |
| Authors of publication | Qin, Qian; Mague, Joel T.; Moses, Khadija Z.; Carnicom, Elizabeth M.; Cava, Robert J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 18.6662 ± 0.0005 Å |
| b | 15.1927 ± 0.0004 Å |
| c | 9.3307 ± 0.0003 Å |
| α | 90° |
| β | 90.403 ± 0.001° |
| γ | 90° |
| Cell volume | 2646.03 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229321.cif |
| 202010 | 2017-10-14 | cif/ Adding structures of 7229319, 7229320, 7229321, 7229322 via cif-deposit CGI script. |
7229321.cif |
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Users of the data should acknowledge the original authors of the
structural data.