Information card for entry 1507293

Structure parameters

• Formula: C63 H50 N12 O S6
• Calculated formula: C63 H50 N12 O S6
• SMILES: s1c(c(c(c1c1sc(C(=C(C#N)C#N)C#N)cc1)CCCC)CCCC)c1sc(C(=C(C#N)C#N)C#N)cc1.O=C(C)C
• Title of publication: Synthesis and characterization of tricyanovinyl-capped oligothiophenes as low-band-gap organic materials.
• Authors of publication: Pappenfus, Ted M.; Burand, Michael W.; Janzen, Daron E.; Mann, Kent R.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1535 - 1538
• a: 7.7157 ± 0.0009 Å
• b: 19.226 ± 0.002 Å
• c: 43.385 ± 0.005 Å
• α: 90°
• β: 90.028 ± 0.002°
• γ: 90°
• Cell volume: 6435.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.1419
• Weighted residual factors for significantly intense reflections: 0.3062
• Weighted residual factors for all reflections included in the refinement: 0.3151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No