Information card for entry 2310146

Structure parameters

• Common name: glycylglycine
• Chemical name: 2-[(2-Aminoacetyl)amino]acetic acid
• Formula: C4 H8 N2 O3
• Calculated formula: C4 H8 N2 O3
• SMILES: C(C(=O)NCC(=O)[O-])[NH3+]
• Title of publication: Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
• Authors of publication: Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 532 - 551
• a: 7.9798 ± 0.0001 Å
• b: 9.5201 ± 0.0001 Å
• c: 7.7643 ± 0.0001 Å
• α: 90°
• β: 106.151 ± 0.001°
• γ: 90°
• Cell volume: 566.562 ± 0.012 ų
• Cell temperature: 100.1 ± 0.5 K
• Ambient diffraction temperature: 100.1 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No