Information card for entry 2020333

Structure parameters

• Chemical name: (2-aminopyridin-1-ium 2-amino-6-chloro-4-oxo-4<i>H</i>-pyrimidin-3-ide)‒[2-amino-6-chloropyrimidin-4(3<i>H</i>)-one] (1/3)
• Formula: C21 H22 Cl4 N14 O4
• Calculated formula: C21 H22 Cl4 N14 O4
• SMILES: n1c(cc([O-])nc1N)Cl.n1c(N)[nH]c(=O)cc1Cl.n1c(N)[nH]c(=O)cc1Cl.n1c(N)[nH]c(=O)cc1Cl.[nH+]1c(N)cccc1
• Title of publication: 6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
• Authors of publication: Gerhardt, Valeska; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 84 - 93
• a: 10.8229 ± 0.0011 Å
• b: 11.7395 ± 0.0014 Å
• c: 12.7637 ± 0.0013 Å
• α: 62.633 ± 0.008°
• β: 70.877 ± 0.008°
• γ: 81.182 ± 0.009°
• Cell volume: 1360.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes