Information card for entry 7241492

Structure parameters

• Formula: C8 H8 N4 O S3
• Calculated formula: C8 H8 N4 O S3
• SMILES: S=C1NC(=S)NC(=S)N1.O=n1ccccc1
• Title of publication: The role of sulfur interactions in crystal architecture: experimental and quantum theoretical studies on hydrogen, halogen, and chalcogen bonds in trithiocyanuric acid‒pyridine N-oxide co-crystals
• Authors of publication: Wzgarda-Raj, Kinga; Palusiak, Marcin; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 324 - 334
• a: 22.0734 ± 0.0004 Å
• b: 4.4546 ± 0.0001 Å
• c: 22.931 ± 0.0004 Å
• α: 90°
• β: 95.154 ± 0.002°
• γ: 90°
• Cell volume: 2245.65 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No