Information card for entry 7249780

Structure parameters

• Formula: C18 H14 N8 S6
• Calculated formula: C18 H14 N8 S6
• Title of publication: The N–H⋯S hydrogen bonding pattern in trithiocyanuric acid in crystalline state: geometric, topological, and energetic analysis of trithiocyanuric acid cocrystals
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Palusiak, Marcin
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 784 - 794
• a: 6.5124 ± 0.0003 Å
• b: 6.7635 ± 0.0002 Å
• c: 13.9013 ± 0.0005 Å
• α: 81.841 ± 0.003°
• β: 81.532 ± 0.003°
• γ: 63.93 ± 0.004°
• Cell volume: 541.95 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No