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Information card for entry 1504598
Preview
| Coordinates | 1504598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 05274 |
|---|---|
| Formula | C37 H27 N7 S2 |
| Calculated formula | C37 H27 N7 S2 |
| SMILES | N#CC(=C(C#N)C#N)c1sc2c(c1)n(c1c2sc(c1)C(=C(C#N)C#N)C#N)c1ccc(cc1)CCCCCC.c1(ccccc1)C |
| Title of publication | Reduced band gap dithieno[3,2-b:2',3'-d]pyrroles: new n-type organic materials via unexpected reactivity. |
| Authors of publication | Pappenfus, Ted M.; Hermanson, Bethany J.; Helland, Tyler J.; Lee, Garett G. W.; Drew, Steven M.; Mann, Kent R.; McGee, Kari A.; Rasmussen, Seth C. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 1553 - 1556 |
| a | 8.0559 ± 0.0007 Å |
| b | 10.018 ± 0.0009 Å |
| c | 21.3683 ± 0.0019 Å |
| α | 98.738 ± 0.002° |
| β | 95.006 ± 0.002° |
| γ | 104.636 ± 0.002° |
| Cell volume | 1634.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 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. |
1504598.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. |
1504598.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504598.cif |
| 42211 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504598, 1504599 via cif-deposit CGI script. |
1504598.cif |
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