Information card for entry 2020093

Structure parameters

• Common name: 6-Aminoisocytosine‒2,6-dichloroaniline‒<i>N</i>,<i>N</i>-dimethylacetamide
• Chemical name: 2,6-Diaminopyrimidin-4(3<i>H</i>)-one‒2,6-dichloroaniline‒\ <i>N</i>,<i>N</i>-dimethylacetamide (1/1/1)
• Formula: C14 H20 Cl2 N6 O2
• Calculated formula: C14 H20 Cl2 N6 O2
• Title of publication: Cocrystals of 2,6-dichloroaniline and 2,6-dichlorophenol plus three new pseudopolymorphs of their coformers
• Authors of publication: Gerhardt, Valeska; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• a: 8.106 ± 0.0005 Å
• b: 9.0448 ± 0.0005 Å
• c: 12.5656 ± 0.0008 Å
• α: 90°
• β: 102.859 ± 0.005°
• γ: 90°
• Cell volume: 898.17 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes