Information card for entry 7105484

Structure parameters

• Formula: C18 H8 N4 O2
• Calculated formula: C18 H8 N4 O2
• SMILES: C1(=O)c2nc3ccccc3nc2C(=O)c2c1nc1c(cccc1)n2
• Title of publication: N-heteroquinones: quadruple weak hydrogen bonds and n-channel transistors.
• Authors of publication: Tang, Qin; Liang, Zhixiong; Liu, Jing; Xu, Jianbin; Miao, Qian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 2977 - 2979
• a: 3.8926 ± 0.0002 Å
• b: 9.0707 ± 0.0004 Å
• c: 18.4339 ± 0.001 Å
• α: 90°
• β: 92.332 ± 0.004°
• γ: 90°
• Cell volume: 650.34 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No