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Information card for entry 4026323
Preview
| Coordinates | 4026323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | C8BTT-dimer |
|---|---|
| Chemical name | C8BTT-dimer |
| Formula | C56 H74 S6 |
| Calculated formula | C56 H74 S6 |
| SMILES | s1c(cc2c3sc(cc3c3sc(cc3c12)CCCCCCCC)CCCCCCCC)c1sc2c(c1)c1sc(cc1c1sc(cc21)CCCCCCCC)CCCCCCCC |
| Title of publication | Synthesis and Characterization of Benzo[1,2-b:3,4-b':5,6-b'']trithiophene (BTT) Oligomers |
| Authors of publication | Tomoya Kashiki; Masahiro Kohara; Itaru Osaka; Eigo Miyazaki; Kazuo Takimiya |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 4061 - 4070 |
| a | 10.255 ± 0.005 Å |
| b | 15.864 ± 0.007 Å |
| c | 17.626 ± 0.008 Å |
| α | 66.049 ± 0.012° |
| β | 84.591 ± 0.015° |
| γ | 89.059 ± 0.016° |
| Cell volume | 2608 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1029 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1781 |
| Weighted residual factors for all reflections included in the refinement | 0.2286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.749 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026323.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026323.cif |
| 178442 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/63. |
4026323.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026323.cif |
| 38675 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026323 via cif-deposit CGI script. |
4026323.cif |
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Users of the data should acknowledge the original authors of the
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