Information card for entry 1520194

Structure parameters

• Chemical name: Fumaric Acid and 2-Aminoethanol
• Formula: C6 H11 N O5
• Calculated formula: C6 H11 N O5
• SMILES: C(=O)(/C=C/C(=O)O)[O-].C(C[NH3+])O
• Title of publication: Tetra-ethanol-2-ammonium trifumarate fumaric acid
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 494
• a: 8.1621 ± 0.0006 Å
• b: 9.3259 ± 0.0005 Å
• c: 21.3026 ± 0.0012 Å
• α: 86.922 ± 0.004°
• β: 88.863 ± 0.003°
• γ: 87.35 ± 0.004°
• Cell volume: 1617.22 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2172
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.2733
• Weighted residual factors for all reflections included in the refinement: 0.341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No