Information card for entry 4320889

Structure parameters

• Formula: C14 H12 N2 O S
• Calculated formula: C14 H12 N2 O S
• 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: 22.657 ± 0.002 Å
• b: 10.57 ± 0.002 Å
• c: 10.664 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2553.9 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.1588
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No