Information card for entry 2227448

Structure parameters

• Common name: Trithiacyanuric acid
• Chemical name: 1,3,5-Triazine-2,4,6-trithiol
• Formula: C3 H3 N3 S3
• Calculated formula: C3 H3 N3 S3
• SMILES: S=C1NC(=S)NC(=S)N1
• Title of publication: Trithiacyanuric acid: a second triclinic polymorph
• Authors of publication: Brito, Iván; Albanez, Joselyn; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2382 - o2383
• a: 6.969 ± 0.0011 Å
• b: 8.807 ± 0.001 Å
• c: 11.3557 ± 0.0016 Å
• α: 78.96 ± 0.01°
• β: 75.072 ± 0.012°
• γ: 77.234 ± 0.011°
• Cell volume: 650.07 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1154
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes