Information card for entry 2241645

Structure parameters

• Chemical name: 5-Aminoisophthalic acid‒1,2-bis(pyridin-4-yl)ethene (1/1)
• Formula: C20 H17 N3 O4
• Calculated formula: C20 H17 N3 O4
• Title of publication: Crystal structure of the co-crystal of 5-aminoisophthalic acid and 1,2-bis(pyridin-4-yl)ethene
• Authors of publication: McGuire, Scott C.; Travis, Steven C.; Tuohey, Daniel W.; Deering, Thomas J.; Martin, Bob; Cox, Jordan M.; Benedict, Jason B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 639 - 642
• a: 10.1614 ± 0.001 Å
• b: 12.0782 ± 0.0012 Å
• c: 14.0537 ± 0.0014 Å
• α: 90°
• β: 95.027 ± 0.002°
• γ: 90°
• Cell volume: 1718.2 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes