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Information card for entry 4515132
Preview
| Coordinates | 4515132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H27 N S8 |
|---|---|
| Calculated formula | C26 H27 N S8 |
| SMILES | c12ccc(c3ccc(s3)SCCCCSc3ccc(c4ccc(s4)SCCCCS1)s3)s2.CC#N |
| 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 | 12.8026 ± 0.0007 Å |
| b | 18.5047 ± 0.0007 Å |
| c | 12.4753 ± 0.0007 Å |
| α | 90° |
| β | 100.02 ± 0.002° |
| γ | 90° |
| Cell volume | 2910.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220246 (current) | 2019-10-28 | cif/ Adding structures of 4515132 via cif-deposit CGI script. |
4515132.cif |
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Users of the data should acknowledge the original authors of the
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