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Information card for entry 1507704
Preview
| Coordinates | 1507704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | N,N'-di(p-anisyl)bis(thienopyrrolo)thiophene |
|---|---|
| Formula | C26 H18 N2 O2 S3 |
| Calculated formula | C26 H18 N2 O2 S3 |
| SMILES | s1ccc2n(c3c(c12)sc1c3n(c2c1scc2)c1ccc(cc1)OC)c1ccc(cc1)OC |
| 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 | 12.389 ± 0.005 Å |
| b | 12.657 ± 0.005 Å |
| c | 13.997 ± 0.006 Å |
| α | 90° |
| β | 92.593 ± 0.009° |
| γ | 90° |
| Cell volume | 2192.6 ± 1.6 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507704.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507704.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507704.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507704.cif |
| 59799 | 2012-06-13 | cif/ Adding structures of 1507702, 1507703, 1507704, 1507705, 1507706, 1507707 via cif-deposit CGI script. |
1507704.cif |
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Users of the data should acknowledge the original authors of the
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