Information card for entry 4320885

Structure parameters

• Formula: C56 H48 N8 S4
• Calculated formula: C56 H48 N8 S4
• SMILES: S1(=NC(=NS(=NC(=NS(=NC(=NS(=NC(=N1)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C)c1ccccc1
• Title of publication: Eight- and 16-Membered Cyanuric-Sulfanuric Ring Systems: C2N4S2→C2N3S Ring Contraction
• Authors of publication: Tristram Chivers; Monica P. Gibson; Masood Parvez; Ignacio Vargas-Baca
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1697 - 1704
• a: 13.917 ± 0.002 Å
• b: 15.61 ± 0.004 Å
• c: 13.491 ± 0.003 Å
• α: 95.77 ± 0.02°
• β: 114.82 ± 0.01°
• γ: 76.21 ± 0.02°
• Cell volume: 2583.4 ± 1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0303
• Goodness-of-fit parameter for all reflections: 1.864
• Goodness-of-fit parameter for significantly intense reflections: 1.864
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No