Information card for entry 2020092

Structure parameters

• Common name: 6-Aminoisocytosine‒<i>N</i>-methylpyrrolidin-2-one (1/1)
• Chemical name: 2,6-Diaminopyrimidin-4(3<i>H</i>)-one‒<i>N</i>-methylpyrrolidin-2-one (1/1)
• Formula: C9 H15 N5 O2
• Calculated formula: C9 H15 N5 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: 8.1456 ± 0.0005 Å
• b: 9.2289 ± 0.0006 Å
• c: 14.9731 ± 0.0009 Å
• α: 90°
• β: 96.463 ± 0.005°
• γ: 90°
• Cell volume: 1118.45 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes