Information card for entry 7244061

Structure parameters

• Common name: Sulfathiazole, adiponitrile solvate
• Chemical name: Sulfathiazole, 1,6-hexanenitrile (2:1) solvate
• Formula: C24 H26 N8 O4 S4
• Calculated formula: C24 H26 N8 O4 S4
• 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: 8.154 ± 0.002 Å
• b: 17.399 ± 0.003 Å
• c: 10.077 ± 0.002 Å
• α: 90°
• β: 101.32 ± 0.03°
• γ: 90°
• Cell volume: 1401.8 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No