Information card for entry 1566435

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• Title of publication: Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
• Authors of publication: Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 286 - 297
• a: 5.9279 ± 0.001 Å
• b: 12.2597 ± 0.0017 Å
• c: 5.7939 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 421.07 ± 0.11 ų
• Cell temperature: 23 K
• Ambient diffraction temperature: 23 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.0301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No