Information card for entry 2100435

Structure parameters

• Formula: C4 H8 N2 O3
• Calculated formula: C4 H8 N2 O3
• SMILES: C(=O)(NCC(=O)[O-])C[NH3+]
• Title of publication: Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure
• Authors of publication: Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 310 - 320
• a: 7.6428 ± 0.0003 Å
• b: 9.38 ± 0.0004 Å
• c: 7.6505 ± 0.0005 Å
• α: 90°
• β: 103.882 ± 0.004°
• γ: 90°
• Cell volume: 532.44 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0932
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.1981
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0501
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No