Information card for entry 4023479

Structure parameters

• Formula: C14 H8 N4 S2
• Calculated formula: C14 H8 N4 S2
• SMILES: c1(cc2c(s1)cc(c1cncnc1)s2)c1cncnc1
• Title of publication: Crystal Engineering for π-π Stacking via Interaction between Electron-Rich and Electron-Deficient Heteroaromatics
• Authors of publication: Yu-Chang Chang; Yu-Da Chen; Chih-Hsin Chen; Yuh-Sheng Wen; Jiann T. Lin; Hsing-Yin Chen; Ming-Yu Kuo; Ito Chao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4608 - 4614
• a: 4.4429 ± 0.0003 Å
• b: 11.019 ± 0.0009 Å
• c: 12.586 ± 0.001 Å
• α: 90°
• β: 92.929 ± 0.002°
• γ: 90°
• Cell volume: 615.36 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0385
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No