Information card for entry 1571263

Structure parameters

• Common name: 1-methyluracil
• Formula: C5 H6 N2 O2
• Calculated formula: C5 H6 N2 O2
• Title of publication: Dynamical refinement with multipolar electron scattering factors.
• Authors of publication: Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 3
• a: 13.1931 Å
• b: 13.214 Å
• c: 6.213 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1273
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for significantly intense reflections: 0
• Goodness-of-fit parameter for all reflections included in the refinement: 2.76
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No