Information card for entry 4507669

Structure parameters

• Formula: C6 H13 N O3
• Calculated formula: C6 H13 N O3
• SMILES: O1CC[NH2+]CC1.O=C([O-])C
• Title of publication: Understanding the Effects of Ionicity in Salts, Solvates, Co-Crystals, Ionic Co-Crystals, and Ionic Liquids, Rather than Nomenclature, Is Critical to Understanding Their Behavior
• Authors of publication: Kelley, Steven P.; Narita, Asako; Holbrey, John D.; Green, Keith D.; Reichert, W. Matthew; Rogers, Robin D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 965
• a: 5.8197 ± 0.0007 Å
• b: 7.382 ± 0.0008 Å
• c: 9.6242 ± 0.0011 Å
• α: 82.784 ± 0.007°
• β: 75.451 ± 0.007°
• γ: 79.003 ± 0.007°
• Cell volume: 391.54 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No