Information card for entry 4001646

Structure parameters

• Formula: C62 H76 N2 O2 S4
• Calculated formula: C62 H42 N2 O2 S4
• SMILES: CCCCCCc1ccc(s1)c1ccc(s1)c1ccc(cc1)C1=C2C(=O)N(C(=C2C(N1CC(CC)CCCC)=O)c1ccc(cc1)c1ccc(s1)c1ccc(s1)CCCCCC)CC(CC)CCCC
• Title of publication: Influence of Structural Variation on the Solid-State Properties of Diketopyrrolopyrrole-Based Oligophenylenethiophenes: Single-Crystal Structures, Thermal Properties, Optical Bandgaps, Energy Levels, Film Morphology, and Hole Mobility
• Authors of publication: Kim, Chunki; Liu, Jianhua; Lin, Jason; Tamayo, Arnold B.; Walker, Bright; Wu, Guang; Nguyen, Thuc-Quyen
• Journal of publication: Chemistry of Materials
• Year of publication: 2012
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 1699
• a: 57.201 ± 0.008 Å
• b: 10.5227 ± 0.0015 Å
• c: 9.1022 ± 0.0012 Å
• α: 90°
• β: 97.505 ± 0.003°
• γ: 90°
• Cell volume: 5431.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No