Information card for entry 2228110

Structure parameters

• Chemical name: Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2- yl)sulfanyl]ethyl}amino)ethyl] disulfide
• Formula: C32 H44 N10 S4
• Calculated formula: C32 H44 N10 S4
• SMILES: S(SCCN(c1nc(C)cc(n1)C)CCSc1nc(C)cc(n1)C)CCN(c1nc(C)cc(n1)C)CCSc1nc(C)cc(n1)C
• Title of publication: Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethyl}amino)ethyl] disulfide
• Authors of publication: Wang, Guo-Qing; Ma, Cong-Hui; Li, Wen-Ge; Li, Xiao-Feng; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2517
• a: 11.7626 ± 0.0005 Å
• b: 12.7672 ± 0.0006 Å
• c: 13.7444 ± 0.0007 Å
• α: 106.382 ± 0.004°
• β: 103.276 ± 0.004°
• γ: 102.294 ± 0.004°
• Cell volume: 1840.15 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes