Information card for entry 7114764

Structure parameters

• Common name: Sulfathiazole - Acetonitrile Clathrate
• Formula: C11 H12 N4 O2 S2
• Calculated formula: C11 H12 N4 O2 S2
• SMILES: S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1.N#CC
• Title of publication: Over one hundred solvates of sulfathiazole
• Authors of publication: Bingham, Ann L.; Hughes, David S.; Hursthouse, Michael B.; Lancaster, Robert W.; Tavener, Stewart; Threlfall, Terence L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 603
• a: 10.741 ± 0.002 Å
• b: 7.592 ± 0.002 Å
• c: 16.748 ± 0.003 Å
• α: 90°
• β: 103.99 ± 0.03°
• γ: 90°
• Cell volume: 1325.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No