Information card for entry 2242139

Structure parameters

• Chemical name: 5-Fluorocytosinium picrate
• Formula: C10 H7 F N6 O8
• Calculated formula: C10 H7 F N6 O8
• SMILES: [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.Fc1c([nH+]c(=O)[nH]c1)N
• Title of publication: Crystal structure and hydrogen-bonding patterns in 5-fluorocytosinium picrate
• Authors of publication: Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 361 - 364
• a: 7.7463 ± 0.0015 Å
• b: 13.235 ± 0.003 Å
• c: 25.642 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2628.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes