Information card for entry 4023480

Structure parameters

• Formula: C13 H7 N S3
• Calculated formula: C13 H7 N S3
• SMILES: s1c2ccccc2nc1c1sc2c(scc2)c1
• 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: 13.6857 ± 0.0005 Å
• b: 6.0341 ± 0.0002 Å
• c: 14.1529 ± 0.0005 Å
• α: 90°
• β: 104.255 ± 0.002°
• γ: 90°
• Cell volume: 1132.77 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No