Information card for entry 2205329

Structure parameters

• Chemical name: 1,3-Bis(pyrimidin-2-ylsulfanyl)propan-2-one
• Formula: C11 H10 N4 O S2
• Calculated formula: C11 H10 N4 O S2
• SMILES: O=C(CSc1ncccn1)CSc1ncccn1
• Title of publication: 1,3-Bis(pyrimidin-2-ylsulfanyl)propan-2-one
• Authors of publication: Wu, Ben-Lai; Lou, Ben-Yong; Han, Lei; Hong, Mao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o594 - o595
• a: 7.8042 ± 0.0011 Å
• b: 7.3159 ± 0.0011 Å
• c: 21.753 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes