Information card for entry 4113580

Structure parameters

• Formula: C5 H9 N O4
• Calculated formula: C5 H9 N O4
• SMILES: O=C([O-])C[NH+](CC(=O)O)C
• Title of publication: The Influence of Short Strong Hydrogen Bonding on the Structure and the Physicochemical Properties of Alkyl-N-iminodiacetic Acids in Solid State and Aqueous Systems
• Authors of publication: Leif Häggman; Cecilia Lindblad; Hans Oskarsson; Ann-Sofi Ullström; Ingmar Persson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3631 - 3641
• a: 9.291 ± 0.006 Å
• b: 10.469 ± 0.007 Å
• c: 13.489 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1312 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No