Information card for entry 7244070

Structure parameters

• Common name: Sulfathiazole, azelanitrile solvate
• Chemical name: Sulfathiazole, 1,9-nonanedinitrile (2:1) solvate
• Formula: C27 H32 N8 O4 S4
• Calculated formula: C27 H32 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: 8.363 ± 0.0017 Å
• b: 21.146 ± 0.004 Å
• c: 9.116 ± 0.0018 Å
• α: 90°
• β: 95.76 ± 0.03°
• γ: 90°
• Cell volume: 1604 ± 0.6 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: 0.1437
• Residual factor for significantly intense reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.2951
• Weighted residual factors for all reflections included in the refinement: 0.3033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No