Information card for entry 2222407

Structure parameters

• Chemical name: 4-Acetylpyridine–fumaric acid (2/1)
• Formula: C18 H18 N2 O6
• Calculated formula: C18 H18 N2 O6
• SMILES: CC(=O)c1ccncc1.CC(=O)c1ccncc1.OC(=O)/C=C/C(=O)O
• Title of publication: 4-Acetylpyridine–fumaric acid (2/1)
• Authors of publication: Xu, Kan; Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1467
• a: 3.9062 ± 0.0005 Å
• b: 8.6809 ± 0.0013 Å
• c: 13.0909 ± 0.0018 Å
• α: 87.925 ± 0.004°
• β: 89.941 ± 0.003°
• γ: 83.141 ± 0.004°
• Cell volume: 440.44 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1153
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes