Information card for entry 7208840

Structure parameters

• Formula: C2 H8 N2 O3
• Calculated formula: C2 H8 N2 O3
• SMILES: [NH3+]CC.N(=O)(=O)[O-]
• Title of publication: Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.
• Authors of publication: Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 16041 - 16046
• a: 9.7872 ± 0.0003 Å
• b: 11.4041 ± 0.0004 Å
• c: 9.8847 ± 0.0003 Å
• α: 90°
• β: 113.11 ± 0.002°
• γ: 90°
• Cell volume: 1014.74 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0528
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No