Information card for entry 4001008

Structure parameters

• Chemical name: 6,13-dihydro-6,13-diazapentacene
• Formula: C20 H14 N2
• Calculated formula: C20 H14 N2
• SMILES: c1ccc2c(c1)cc1c(c2)Nc2c(N1)cc1c(c2)cccc1
• Title of publication: A Meaningful Analogue of Pentacene: Charge Transport, Polymorphs, and Electronic Structures of Dihydrodiazapentacene
• Authors of publication: Tang, Qin; Zhang, Dieqing; Wang, Shenglong; Ke, Ning; Xu, Jianbin; Yu, Jimmy C.; Miao, Qian
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1400
• a: 5.752 ± 0.002 Å
• b: 8.88 ± 0.004 Å
• c: 13.167 ± 0.005 Å
• α: 87.439 ± 0.008°
• β: 84.837 ± 0.008°
• γ: 86.219 ± 0.008°
• Cell volume: 667.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No