Information card for entry 2206620

Structure parameters

• Common name: Bis(4,4'-bipyridin-1-ium) bis(5-fluorouracil-1-acetate) monohydrate
• Chemical name: bis(4,4'-bipyridin-1-ium) bis(5-fluoro-1,2,3,6-tetrahydro-2,6-dioxopyrimidine-3-acetate) monohydrate
• Formula: C32 H28 F2 N8 O9
• Calculated formula: C32 H28 F2 N8 O9
• SMILES: FC1C(=O)NC(=O)N(CC(=O)[O-])C=1.O.[nH+]1ccc(cc1)c1ccncc1
• Title of publication: Bis(4,4'-bipyridin-1-ium) bis(5-fluorouracil-1-acetate) monohydrate
• Authors of publication: Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3063 - o3065
• a: 14.253 ± 0.0015 Å
• b: 4.9385 ± 0.0005 Å
• c: 25.868 ± 0.002 Å
• α: 90°
• β: 119.826 ± 0.002°
• γ: 90°
• Cell volume: 1579.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes