Information card for entry 2237849

Structure parameters

• Common name: Bis(pyridine-4-carboxaldehyde) fumaric acid
• Chemical name: Pyridine-4-carbaldehyde‒fumaric acid (2/1)
• Formula: C16 H14 N2 O6
• Calculated formula: C16 H14 N2 O6
• SMILES: OC(=O)/C=C/C(=O)O.O=Cc1ccncc1.O=Cc1ccncc1
• Title of publication: Pyridine-4-carbaldehyde‒fumaric acid (2/1)
• Authors of publication: Sandhu, Bhupinder; Draguta, Sergiu; Fonari, Marina S.; Antipin, Mikhail; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o940
• a: 6.9388 ± 0.0012 Å
• b: 10.1962 ± 0.0018 Å
• c: 17.002 ± 0.003 Å
• α: 82.45 ± 0.003°
• β: 78.615 ± 0.003°
• γ: 80.064 ± 0.003°
• Cell volume: 1155.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes