Information card for entry 1504599

Structure parameters

• Common name: 07278a
• Formula: C26 H19 N5 S2
• Calculated formula: C26 H19 N5 S2
• SMILES: S1C(C=C2C1=C1C(=CC(S1)=C(C#N)C#N)N2c1ccc(cc1)CCCCCC)=C(C#N)C#N
• 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: 6.8734 ± 0.0006 Å
• b: 10.4761 ± 0.0009 Å
• c: 16.9087 ± 0.0015 Å
• α: 80.006 ± 0.001°
• β: 79.873 ± 0.002°
• γ: 71.976 ± 0.002°
• Cell volume: 1130.48 ± 0.17 ų
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No