Information card for entry 7245152

Structure parameters

• Formula: C8 H8 N4 S4
• Calculated formula: C8 H8 N4 S4
• Title of publication: Co-crystal synthesis of 2- and 4-mercaptopyridines with thiourea and its analogue, trithiocyanuric acid
• Authors of publication: Wzgarda-Raj, Kinga; Książkiewicz, Olga; Palusiak, Marcin
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 4.114 ± 0.0001 Å
• b: 12.3715 ± 0.0001 Å
• c: 23.8214 ± 0.0002 Å
• α: 90°
• β: 90.32 ± 0.001°
• γ: 90°
• Cell volume: 1212.4 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No