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Information card for entry 7229320
Preview
| Coordinates | 7229320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H18 N4 S3 |
|---|---|
| Calculated formula | C31 H18 N4 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 | 11.0658 ± 0.0003 Å |
| b | 11.3445 ± 0.0003 Å |
| c | 11.9815 ± 0.0003 Å |
| α | 67.768 ± 0.001° |
| β | 73.706 ± 0.001° |
| γ | 88.504 ± 0.001° |
| Cell volume | 1330.94 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.163 |
| Weighted residual factors for all reflections included in the refinement | 0.1763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7229320.cif |
| 202010 | 2017-10-14 | cif/ Adding structures of 7229319, 7229320, 7229321, 7229322 via cif-deposit CGI script. |
7229320.cif |
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Users of the data should acknowledge the original authors of the
structural data.