Information card for entry 2020334

Structure parameters

• Chemical name: bis-(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]‒2-aminopyridine (2/10/1)
• Formula: C63 H66 Cl12 N42 O12
• Calculated formula: C63 H66 Cl12 N42 O12
• 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: 14.0097 ± 0.0007 Å
• b: 14.0185 ± 0.0007 Å
• c: 21.4229 ± 0.0011 Å
• α: 83.774 ± 0.004°
• β: 84 ± 0.004°
• γ: 83.554 ± 0.004°
• Cell volume: 4137.9 ± 0.4 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: 0.1692
• Residual factor for significantly intense reflections: 0.1358
• Weighted residual factors for significantly intense reflections: 0.3639
• Weighted residual factors for all reflections included in the refinement: 0.3786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes