Information card for entry 2311335

Structure parameters

• Chemical name: 4-Amino-5-fluoro-1,2-dihydropyrimidin-2-one‒1,3,5-triazine-2,4,6-triamine (4/1)
• Formula: C19 H22 F4 N18 O4
• Calculated formula: C19 H22 F4 N18 O4
• SMILES: c1(nc(N)nc(n1)N)N.c1(=O)[nH]cc(c(n1)N)F.c1(c(c[nH]c(=O)n1)F)N.O=c1nc(N)c(c[nH]1)F.O=c1nc(N)c(c[nH]1)F
• Title of publication: Hydrogen-bonding patterns in 5-fluoro-cytosine-melamine co-crystal (4/1).
• Authors of publication: Mohana, Marimuthu; Muthiah, Packianathan Thomas; Sanjeewa, Liurukara D.; McMillen, Colin D.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 4
• Pages of publication: 552 - 555
• a: 18.343 ± 0.004 Å
• b: 7.9591 ± 0.0016 Å
• c: 19.68 ± 0.004 Å
• α: 90°
• β: 114.65 ± 0.03°
• γ: 90°
• Cell volume: 2611.3 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No