Information card for entry 4000924

Structure parameters

• Formula: C18 H8 N4 O2
• Calculated formula: C18 H8 N4 O2
• SMILES: O=C1c2cc3nccnc3cc2C(=O)c2c1cc1nccnc1c2
• Title of publication: N-Type Organic Semiconductors Based on π-Deficient Pentacenequinones: Synthesis, Electronic Structures, Molecular Packing, and Thin Film Transistors
• Authors of publication: Liang, Zhixiong; Tang, Qin; Liu, Jing; Li, Jinhua; Yan, Feng; Miao, Qian
• Journal of publication: Chemistry of Materials
• Year of publication: 2010
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 6438
• a: 10.5911 ± 0.0007 Å
• b: 16.0352 ± 0.0011 Å
• c: 3.8021 ± 0.0002 Å
• α: 90°
• β: 95.607 ± 0.001°
• γ: 90°
• Cell volume: 642.62 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No