Information card for entry 2022300

Structure parameters

• Common name: Trithiocyanuric acid‒2,2'-bipyridine (2/1)
• Chemical name: 1,3,5-Triazinane-2,4,6-trithione‒2,2'-bipyridine (2/1)
• Formula: C16 H14 N8 S6
• Calculated formula: C16 H14 N8 S6
• SMILES: C1(=S)NC(=S)NC(=S)N1.c1(ccccn1)c1ccccn1.C1(=S)NC(=S)NC(=S)N1
• Title of publication: Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka Justyna; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 49 - 55
• a: 12.3039 ± 0.0004 Å
• b: 6.4431 ± 0.0002 Å
• c: 25.9547 ± 0.0007 Å
• α: 90°
• β: 94.145 ± 0.003°
• γ: 90°
• Cell volume: 2052.18 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes