Information card for entry 2207031

Structure parameters

• Chemical name: 1,2-Bis(pyrimidin-2-ylsulfanyl)ethane
• Formula: C10 H10 N4 S2
• Calculated formula: C10 H10 N4 S2
• SMILES: S(c1ncccn1)CCSc1ncccn1
• Title of publication: 1,2-Bis(pyrimidin-2-ylsulfanyl)ethane
• Authors of publication: Xie, Chuang; Zhou, Li-Na; Hou, Bao-Hong; Wang, Jing-Kang; Chen, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3174 - o3175
• a: 8.0524 ± 0.0016 Å
• b: 19.884 ± 0.004 Å
• c: 8.1541 ± 0.0016 Å
• α: 90°
• β: 116.57 ± 0.03°
• γ: 90°
• Cell volume: 1167.7 ± 0.5 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: 0.1139
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2786
• Weighted residual factors for all reflections included in the refinement: 0.3067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes