Information card for entry 2022404

Structure parameters

• Chemical name: 1,3,5-Triazinane-2,4,6-trithione‒4-(pyridin-4-ylsulfanyl)pyridine‒1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1)
• Formula: C36 H30 N12 S12
• Calculated formula: C36 H30 N12 S12
• SMILES: S(c1ccncc1)c1ccncc1.S=C1NC(=S)NC(=S)N1.S=C1NC(=S)NC(=S)N1.S(SSSc1ccncc1)c1ccncc1.S(c1ccncc1)c1ccncc1
• Title of publication: A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and trithiocyanuric acid
• Authors of publication: Wzgarda-Raj, Kinga; Ksiażkiewicz, Olga; Palusiak, Marcin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• a: 9.8898 ± 0.0001 Å
• b: 15.8351 ± 0.0002 Å
• c: 16.4327 ± 0.0001 Å
• α: 111.84 ± 0.001°
• β: 99.655 ± 0.001°
• γ: 104.689 ± 0.001°
• Cell volume: 2210.08 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes