Information card for entry 2222929

Structure parameters

• Chemical name: Pyridinium 5-[(1,3-diethyl-6-hydroxy-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2- methoxyphenyl)methyl]-1,3-diethyl-4,6-dioxo-2-thioxopyrimidin-5-ide
• Formula: C29 H35 N5 O5 S2
• Calculated formula: C29 H35 N5 O5 S2
• Title of publication: Pyridinium 5-[(1,3-diethyl-6-hydroxy-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyphenyl)methyl]-1,3-diethyl-4,6-dioxo-2-thioxopyrimidin-5-ide
• Authors of publication: Asiri, Abdullah Mohamed; Khan, Salman A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1860 - o1861
• a: 17.3713 ± 0.0003 Å
• b: 19.8285 ± 0.0003 Å
• c: 17.3969 ± 0.0002 Å
• α: 90°
• β: 90.316 ± 0.001°
• γ: 90°
• Cell volume: 5992.22 ± 0.15 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes