Information card for entry 2312559

Structure parameters

• Chemical name: α-Glycine
• Formula: C2 H5 N O2
• Calculated formula: C2 H5 N O2
• SMILES: O=C(C[NH3+])[O-]
• Title of publication: TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
• Authors of publication: Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 264 - 277
• a: 5.11 ± 0.1 Å
• b: 11.81 ± 0.1 Å
• c: 5.44 ± 0.08 Å
• α: 90°
• β: 113.1 ± 1.3°
• γ: 90°
• Cell volume: 302 ± 8 ų
• Cell temperature: 81 K
• Ambient diffraction temperature: 81 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: 0.2027
• Residual factor for significantly intense reflections: 0.1596
• Weighted residual factors for significantly intense reflections: 0.3578
• Weighted residual factors for all reflections included in the refinement: 0.3931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1566
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No