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Information card for entry 2020810
Preview
| Coordinates | 2020810.cif |
|---|---|
| Structure factors | 2020810.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1α,2β,4β,5α,16α,17β,19β,20α)-1,5,16,20-Tetrachloro-31,31,32,32-tetramethoxy-11,26-bis[5-(thiophen-2-yl)thiophen-2-yl]-7,14,22,29-tetraazanonacyclo[18.10.1.1^5,16^.0^2,19^.0^4,17^.0^6,15^.0^8,13^.0^21,30^.0^23,28^]dotriaconta-6(15),7,9,11,13,21(30),22,24,26,28-decaene chloroform monosolvate |
|---|---|
| Formula | C49 H37 Cl7 N4 O4 S4 |
| Calculated formula | C49 H37 Cl7 N4 O4 S4 |
| Title of publication | Crystal structure of a fluorescent C-shaped molecule containing closely stacked bithiophene-substituted quinoxaline rings |
| Authors of publication | Wickham, Laura M.; Tanski, Joseph M.; Nadeau, Jocelyn M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 276 - 279 |
| a | 10.242 ± 0.001 Å |
| b | 11.807 ± 0.0011 Å |
| c | 22.297 ± 0.002 Å |
| α | 80.453 ± 0.002° |
| β | 84.916 ± 0.002° |
| γ | 64.733 ± 0.001° |
| Cell volume | 2404.1 ± 0.4 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020810.cif 2020810.hkl |
| 199095 | 2017-07-25 | cif/ hkl/ Adding structures of 2020810 via cif-deposit CGI script. |
2020810.cif 2020810.hkl |
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Users of the data should acknowledge the original authors of the
structural data.