Information card for entry 7244077

Structure parameters

• Common name: Sulfathiazole, N,N-dibutylformamide solvate
• Chemical name: Sulfathiazole, N,N-dibutylformamide (2:1) solvate
• Formula: C27 H37 N7 O5 S4
• Calculated formula: C27 H37 N7 O5 S4
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O=CN(CCCC)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: 16.616 ± 0.003 Å
• b: 16.088 ± 0.003 Å
• c: 12.63 ± 0.003 Å
• α: 90°
• β: 110.69 ± 0.03°
• γ: 90°
• Cell volume: 3158.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No