Information card for entry 4320888

Structure parameters

• Formula: C57 H38 Cl2 F12 N8 O4 S4
• Calculated formula: C57 H38 Cl2 F12 N8 O4 S4
• SMILES: ClCCl.S1(=O)(=NC(=NS(=O)(=NC(=NS(=O)(=NC(=NS(=O)(=NC(=N1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccc(cc1)C(F)(F)F)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: 12.647 ± 0.003 Å
• b: 19.137 ± 0.003 Å
• c: 12.5498 ± 0.0017 Å
• α: 105.765 ± 0.011°
• β: 93.61 ± 0.015°
• γ: 88.877 ± 0.016°
• Cell volume: 2917.3 ± 0.9 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.0585
• Goodness-of-fit parameter for all reflections: 2.415
• Goodness-of-fit parameter for significantly intense reflections: 2.415
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No