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Information card for entry 1507706
Preview
| Coordinates | 1507706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N,N'-Dibutyl-trithienodipyrrole |
|---|---|
| Formula | C20 H22 N2 S3 |
| Calculated formula | C20 H22 N2 S3 |
| SMILES | s1ccc2n(c3c(c12)sc1c3n(c2c1scc2)CCCC)CCCC |
| Title of publication | Synthesis of nitrogen-bridged terthiophenes by tandem buchwald-hartwig coupling and their properties. |
| Authors of publication | Mitsudo, Koichi; Shimohara, Shuichi; Mizoguchi, Jun; Mandai, Hiroki; Suga, Seiji |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2702 - 2705 |
| a | 11.242 ± 0.018 Å |
| b | 13.432 ± 0.019 Å |
| c | 13.31 ± 0.02 Å |
| α | 90° |
| β | 110.2 ± 0.03° |
| γ | 90° |
| Cell volume | 1886 ± 5 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93.15 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 | 0.137 |
| Residual factor for significantly intense reflections | 0.0937 |
| Weighted residual factors for significantly intense reflections | 0.2318 |
| Weighted residual factors for all reflections included in the refinement | 0.2749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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