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Information card for entry 2022589
Preview
| Coordinates | 2022589.cif |
|---|---|
| Structure factors | 2022589.hkl |
| Original IUCr paper | HTML |
| Chemical name | 15,16-Dibutyl-14,17-didodecyldithieno[2'',3'':2',3']indolo[6',7':4,5]pyrrolo[3,2-<i>e</i>:2',3'-<i>g</i>][2,1,3]benzothiadiazole |
|---|---|
| Formula | C58 H76 N6 S3 |
| Calculated formula | C58 H76 N6 S3 |
| Title of publication | Synthesis and properties of a novel decacyclic <i>S</i>,<i>N</i>-heteroacene |
| Authors of publication | Li, Gongchun; Wang, Wei; Zhan, Chun; Xiao, Shengqiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 26.461 ± 0.0003 Å |
| b | 21.2115 ± 0.0003 Å |
| c | 9.2552 ± 0.0001 Å |
| α | 90° |
| β | 90.044 ± 0.001° |
| γ | 90° |
| Cell volume | 5194.73 ± 0.11 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274057 (current) | 2022-03-29 | cif/ hkl/ Adding structures of 2022589 via cif-deposit CGI script. |
2022589.cif 2022589.hkl |
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Users of the data should acknowledge the original authors of the
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