Information card for entry 7128793

Structure parameters

• Formula: C2 H5 N O2
• Calculated formula: C2 H5 N O2
• Title of publication: Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data.
• Authors of publication: Hoser, Anna A.; Sztylko, Marcin; Trzybiński, Damian; Madsen, Anders Ø
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 74
• Pages of publication: 9370 - 9373
• a: 5.0757 ± 0.0002 Å
• b: 6.1737 ± 0.0002 Å
• c: 5.3882 ± 0.0002 Å
• α: 90°
• β: 113.422 ± 0.004°
• γ: 90°
• Cell volume: 154.931 ± 0.011 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No