Information card for entry 4001644

Structure parameters

• Formula: C58 H68 N2 O2 S4
• Calculated formula: C58 H68 N2 O2 S4
• SMILES: CCCCCCN1C(=O)C2C(=C1c1ccc(cc1)c1ccc(s1)c1ccc(s1)CCCCCC)C(=O)N(C=2c1ccc(cc1)c1ccc(s1)c1ccc(s1)CCCCCC)CCCCCC
• 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: 18.2356 ± 0.0012 Å
• b: 14.3381 ± 0.001 Å
• c: 9.8764 ± 0.0006 Å
• α: 90°
• β: 96.891 ± 0.005°
• γ: 90°
• Cell volume: 2563.7 ± 0.3 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: 0.1028
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No