Information card for entry 2311695

Structure parameters

• Chemical name: Bis(2-aminopyridinium) fumarate‒fumaric acid (1/1)
• Formula: C18 H20 N4 O8
• Calculated formula: C18 H20 N4 O8
• SMILES: c1[nH+]c(N)ccc1.C(=O)(/C=C/C(=O)O)O.C(=O)(/C=C/C(=O)[O-])[O-].Nc1cccc[nH+]1
• Title of publication: Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.
• Authors of publication: Solovyov, Leonid A.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 5
• Pages of publication: 738 - 743
• a: 3.81737 ± 0.00006 Å
• b: 9.60821 ± 0.00016 Å
• c: 13.36297 ± 0.00024 Å
• α: 94.2993 ± 0.0006°
• β: 91.7434 ± 0.0006°
• γ: 91.7142 ± 0.0007°
• Cell volume: 488.268 ± 0.014 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.03942
• Residual factor R(I) for significantly intense reflections: 0.02784
• Goodness-of-fit parameter for all reflections: 1.73354
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No