Information card for entry 1503603

Structure parameters

• Chemical name: 5,14-dihydro-1,4,5,14-tetraazapentacene
• Formula: C18 H12 N4
• Calculated formula: C18 H12 N4
• SMILES: N1c2cc3cc4ccccc4cc3cc2Nc2nccnc12
• Title of publication: Hydrogen-bonded dihydrotetraazapentacenes.
• Authors of publication: He, Zikai; Liu, Danqing; Mao, Renxin; Tang, Qin; Miao, Qian
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1050 - 1053
• a: 16.0215 ± 0.0015 Å
• b: 11.2646 ± 0.0011 Å
• c: 7.0956 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No