Information card for entry 2207689

Structure parameters

• Chemical name: trans-1,4-bis(pyrimidin-2-ylsulfanyl)but-2-ene
• Formula: C12 H12 N4 S2
• Calculated formula: C12 H12 N4 S2
• SMILES: C(=C\CSc1ncccn1)/CSc1ncccn1
• Title of publication: <i>trans</i>-1,4-Bis(pyrimidin-2-ylsulfanyl)but-2-ene
• Authors of publication: Zhang, Hai-Yue; Sun, Hua; Mu, Shi-Cheng; Wang, Jing-Kang; Chen, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4142 - o4143
• a: 7.7711 ± 0.0016 Å
• b: 9.7259 ± 0.0019 Å
• c: 9.825 ± 0.004 Å
• α: 90°
• β: 118.29 ± 0.02°
• γ: 90°
• Cell volume: 653.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1297
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes