Information card for entry 2208935

Structure parameters

• Chemical name: (E)-4,4'-Ethylenedipyridinium bis{[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-4-yl)acetamido]acetate} dihydrate
• Formula: C28 H30 F2 N8 O12
• Calculated formula: C28 H30 F2 N8 O12
• SMILES: C(=O)(CN1C(=O)NC(=O)C(=C1)F)NCC(=O)[O-].[nH+]1ccc(/C=C/c2cc[nH+]cc2)cc1.O.C(=O)(CNC(=O)CN1C(=O)NC(=O)C(=C1)F)[O-].O
• Title of publication: (<i>E</i>)-4,4'-Ethylenedipyridinium bis{[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-4-yl)acetamido]acetate} dihydrate
• Authors of publication: Xiao-Qing Cai; Mao-Lin Hu; Shilin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1696 - o1698
• a: 12.6887 ± 0.0014 Å
• b: 5.105 ± 0.0006 Å
• c: 26.598 ± 0.003 Å
• α: 90°
• β: 113.496 ± 0.002°
• γ: 90°
• Cell volume: 1580.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes