Information card for entry 2103838

Structure parameters

• Chemical name: 1,2-Bis(4-pyridyl)ethane‒fumaric acid (1/1)
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: n1ccc(cc1)CCc1ccncc1.OC(=O)/C=C/C(=O)O
• Title of publication: Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 100 - 117
• a: 21.0296 ± 0.0014 Å
• b: 4.7456 ± 0.0003 Å
• c: 16.6875 ± 0.0011 Å
• α: 90°
• β: 118.394 ± 0.003°
• γ: 90°
• Cell volume: 1465.03 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes