Information card for entry 7245454

Structure parameters

• Common name: Sulfathiazole guanidinium hydrate
• Chemical name: Sulfathiazole guanidinium hydrate (1:1:1)
• Formula: C10 H16 N6 O3 S2
• Calculated formula: C10 H16 N6 O3 S2
• SMILES: S(=O)([O-])(=Nc1sccn1)c1ccc(N)cc1.NC(=[NH2+])N.O
• Title of publication: The extensive solid-form landscape of sulfathiazole: hydrogen-bond topology and node shape
• 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
• a: 7.6295 ± 0.0002 Å
• b: 8.7769 ± 0.0005 Å
• c: 11.3046 ± 0.0006 Å
• α: 101.353 ± 0.002°
• β: 92.999 ± 0.003°
• γ: 97.446 ± 0.003°
• Cell volume: 733.56 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No