Information card for entry 2108759

Structure parameters

• Common name: Methyluracil
• Chemical name: 1-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C5 H6 N2 O2
• Calculated formula: C5 H6 N2 O2
• SMILES: O=C1NC(=O)N(C=C1)C
• Title of publication: HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data
• Authors of publication: Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• a: 13.17921 ± 0.00017 Å
• b: 13.20059 ± 0.00019 Å
• c: 6.21502 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1081.25 ± 0.03 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes