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Information card for entry 1504437
Preview
| Coordinates | 1504437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5,7-dibromo-2,3-dihexylthieno[3,4-b]pyrazine |
|---|---|
| Chemical name | 5,7-dibromo-2,3-dihexylthieno[3,4-b]pyrazine |
| Formula | C18 H26 Br2 N2 S |
| Calculated formula | C18 H26 Br2 N2 S |
| SMILES | Brc1sc(Br)c2nc(c(nc12)CCCCCC)CCCCCC |
| Title of publication | Poly(2,3-dihexylthieno[3,4-b]pyrazine) via GRIM Polymerization: Simple Preparation of a Solution Processable, Low-Band-Gap Conjugated Polymer |
| Authors of publication | Wen, Li; Duck, Benjamin C.; Dastoor, Paul C.; Rasmussen, Seth C. |
| Journal of publication | Macromolecules |
| Year of publication | 2008 |
| Journal volume | 41 |
| Journal issue | 13 |
| Pages of publication | 4576 |
| a | 25.996 ± 0.005 Å |
| b | 10.36 ± 0.002 Å |
| c | 7.8366 ± 0.0016 Å |
| α | 90° |
| β | 103.12 ± 0.03° |
| γ | 90° |
| Cell volume | 2055.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1112 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1504437.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504437.cif |
| 42050 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504436, 1504437 via cif-deposit CGI script. |
1504437.cif |
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Users of the data should acknowledge the original authors of the
structural data.