Information card for entry 2206610

Structure parameters

• Chemical name: 2,3-bis[(pyrimidin-2-ylsulfanyl)methyl]quinoxaline
• Formula: C18 H14 N6 S2
• Calculated formula: C18 H14 N6 S2
• SMILES: S(c1ncccn1)Cc1nc2ccccc2nc1CSc1ncccn1
• Title of publication: 2,3-Bis[(pyrimidin-2-ylsulfanyl)methyl]quinoxaline
• Authors of publication: Ma, Zi-Chuan; Xian, Hong-Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2746 - o2747
• a: 22.485 ± 0.005 Å
• b: 12.361 ± 0.003 Å
• c: 12.56 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3490.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes