Information card for entry 2206182

Structure parameters

• Chemical name: 4-Amino-5-fluoropyrimidin-2(1H)-one‒2-amino-5-fluoropyrimidin-4(3H)-one‒water (1/1/1)
• Formula: C8 H10 F2 N6 O3
• Calculated formula: C8 H10 F2 N6 O3
• SMILES: Fc1c(=O)[nH]c(nc1)N.Fc1c(nc(=O)[nH]c1)N.O
• Title of publication: 4-Amino-5-fluoropyrimidin-2(1H)-one‒2-amino-5-fluoropyrimidin-4(3H)-one‒water (1/1/1)
• Authors of publication: Hulme, Ashley T.; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2112 - o2113
• a: 5.4122 ± 0.0016 Å
• b: 8.447 ± 0.002 Å
• c: 12.083 ± 0.004 Å
• α: 89.454 ± 0.005°
• β: 85.718 ± 0.005°
• γ: 77.096 ± 0.004°
• Cell volume: 536.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes