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Information card for entry 2311335
Preview
Coordinates | 2311335.cif |
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Original IUCr paper | HTML |
Chemical name | 4-Amino-5-fluoro-1,2-dihydropyrimidin-2-one‒1,3,5-triazine-2,4,6-triamine (4/1) |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/2311335.html
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