Information card for entry 2228986

Structure parameters

• Chemical name: 1-[2-(Pyrazin-2-ylsulfanyl)ethyl]pyrazine-2(1<i>H</i>)-thione
• Formula: C10 H10 N4 S2
• Calculated formula: C10 H10 N4 S2
• SMILES: c1(=S)cnccn1CCSc1cnccn1
• Title of publication: 1-[2-(Pyrazin-2-ylsulfanyl)ethyl]pyrazine-2(1<i>H</i>)-thione
• Authors of publication: Zhao, Xi-Zai; Jia, Jing-Jing; Ou-Yang, Miao; Huang, Fu-Ping; Jiang, Yi-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o418
• a: 9.762 ± 0.007 Å
• b: 11.737 ± 0.009 Å
• c: 10.129 ± 0.008 Å
• α: 90°
• β: 92.628 ± 0.009°
• γ: 90°
• Cell volume: 1159.3 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes