Information card for entry 7245150

Structure parameters

• Formula: C6 H9 N3 S2
• Calculated formula: C6 H9 N3 S2
• 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: 10.517 ± 0.0002 Å
• b: 10.8672 ± 0.0001 Å
• c: 8.4287 ± 0.0001 Å
• α: 90°
• β: 107.92 ± 0.002°
• γ: 90°
• Cell volume: 916.59 ± 0.02 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No