Information card for entry 7128792

Structure parameters

• Formula: C2 H5 N O2
• Calculated formula: C2 H5 N O2
• SMILES: C(=O)(C[NH3+])[O-]
• 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: 5.0867 ± 0.0002 Å
• b: 11.7982 ± 0.0004 Å
• c: 5.4598 ± 0.0002 Å
• α: 90°
• β: 111.983 ± 0.005°
• γ: 90°
• Cell volume: 303.84 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No