Information card for entry 2224170

Structure parameters

• Chemical name: <i>cis</i>-1,2-Bis{[4-(4-pyridyl)pyrimidin-2-yl]sulfanylmethyl}benzene
• Formula: C26 H20 N6 S2
• Calculated formula: C26 H20 N6 S2
• SMILES: c1(nccc(c2ccncc2)n1)SCc1ccccc1CSc1nccc(c2ccncc2)n1
• Title of publication: <i>cis</i>-1,2-Bis{[4-(4-pyridyl)pyrimidin-2-yl]sulfanylmethyl}benzene
• Authors of publication: Dong, Hua-Ze; Zhu, Hai-Bin; Gou, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2977
• a: 8.6078 ± 0.0011 Å
• b: 27.102 ± 0.003 Å
• c: 10.0282 ± 0.0012 Å
• α: 90°
• β: 103.661 ± 0.002°
• γ: 90°
• Cell volume: 2273.3 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes