Information card for entry 4113582

Structure parameters

• Formula: C16 H31 N O4
• Calculated formula: C16 H31 N O4
• SMILES: OC(=O)C[NH+](CCCCCCCCCCCC)CC(=O)[O-]
• 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: 8.3774 ± 0.0017 Å
• b: 9.7376 ± 0.0019 Å
• c: 41.525 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3387.4 ± 1.2 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: 0.1307
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No