Information card for entry 2312952

Structure parameters

• Common name: Trithiocyanuric acid–ornidazole–water (1/1/1)
• Chemical name: 1,3,5-Triazine-2,4,6-trithiol; 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol; monohydrate
• Formula: C10 H15 Cl N6 O4 S3
• Calculated formula: C10 H15 Cl N6 O4 S3
• Title of publication: Multicomponent crystals of nitroimidazole drugs with trithiocyanuric acid: two competing drug-coformer supramolecular motifs.
• Authors of publication: Hushcha, Valeryia; Rybarczyk-Pirek, Agnieszka J; Chęcińska, Lilianna
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 562 - 575
• a: 19.4666 ± 0.0008 Å
• b: 12.8041 ± 0.0005 Å
• c: 7.3929 ± 0.0003 Å
• α: 90°
• β: 94.247 ± 0.004°
• γ: 90°
• Cell volume: 1837.64 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes