Information card for entry 7050248

Structure parameters

• Chemical name: amidinium (2-hydroxyethoxy)acetate
• Formula: C6 H14 N2 O4
• Calculated formula: C6 H14 N2 O4
• SMILES: O=C([O-])COCCO.NC(=[NH2+])C
• Title of publication: Supramolecular aggregation by means of charge-assisted hydrogen bonds in acid-base adducts containing amidinium cations
• Authors of publication: Ferretti, Valeria; Bertolasi, Valerio; Pretto, Loretta
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 646
• a: 10.429 ± 0.0004 Å
• b: 7.727 ± 0.0003 Å
• c: 11.884 ± 0.0006 Å
• α: 90°
• β: 101.789 ± 0.0014°
• γ: 90°
• Cell volume: 937.47 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No