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Information card for entry 1504598
Preview
Coordinates | 1504598.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 05274 |
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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 |
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