Information card for entry 2312533

Structure parameters

• Formula: C9 H12 N6 O3 S3
• Calculated formula: C9 H12 N6 O3 S3
• Title of publication: Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.
• Authors of publication: Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 294 - 304
• a: 14.4914 ± 0.0001 Å
• b: 5.1924 ± 0.0001 Å
• c: 19.8863 ± 0.0001 Å
• α: 90°
• β: 91.457 ± 0.001°
• γ: 90°
• Cell volume: 1495.86 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No