Information card for entry 4001647

Structure parameters

• Formula: C46 H44 N2 O2 S4
• Calculated formula: C46 H38 N2 O2 S4
• SMILES: CCCCCCN1C(=O)C2C(=C1c1ccc(cc1)c1ccc(s1)c1sccc1)C(N(C=2c1ccc(cc1)c1ccc(s1)c1sccc1)CCCCCC)=O
• 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: 13.414 ± 0.002 Å
• b: 14.427 ± 0.002 Å
• c: 10.0793 ± 0.0015 Å
• α: 90°
• β: 92.804 ± 0.009°
• γ: 90°
• Cell volume: 1948.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 2.545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No