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Information card for entry 4515131
Preview
| Coordinates | 4515131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H28 S10 |
|---|---|
| Calculated formula | C32 H28 S10 |
| SMILES | S1c2sc(cc2)c2sc(cc2)c2sc(SCCCCSc3sc(cc3)c3sc(cc3)c3sc(SCCCC1)cc3)cc2 |
| Title of publication | Synthesis of Tetrathia-Oligothiophene Macrocycles. |
| Authors of publication | Press, David J.; Gendy, Chris; Pasalkar, Samruddhi; Schechtel, Shauna; Heyne, Belinda; Sutherland, Todd C. |
| Journal of publication | ACS omega |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 3405 - 3408 |
| a | 8.171 ± 0.0003 Å |
| b | 18.163 ± 0.0008 Å |
| c | 33.575 ± 0.0004 Å |
| α | 100.16° |
| β | 92.47° |
| γ | 98.58° |
| Cell volume | 4837.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220245 (current) | 2019-10-28 | cif/ Adding structures of 4515131 via cif-deposit CGI script. |
4515131.cif |
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Users of the data should acknowledge the original authors of the
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