Information card for entry 7244065

Structure parameters

• Common name: Sulfathiazole, butyronitrile solvate
• Chemical name: Sulfathiazole, butyronitrile (1:1) solvate
• Formula: C13 H16 N4 O2 S2
• Calculated formula: C13 H16 N4 O2 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.N#CCCC
• Title of publication: The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies
• Authors of publication: Hughes, David S.; Bingham, Ann L.; Hursthouse, Michael B.; Threlfall, Terry L.; Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 609 - 619
• a: 8.2478 ± 0.0002 Å
• b: 21.0191 ± 0.0006 Å
• c: 9.0739 ± 0.0003 Å
• α: 90°
• β: 96.534 ± 0.001°
• γ: 90°
• Cell volume: 1562.85 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No