Information card for entry 4516508

Structure parameters

• Chemical name: bis(4-benzylpyridinium) carboxy-propynoate
• Formula: C14 H12 N O2
• Calculated formula: C14 H12 N O2
• Title of publication: Solid-State Supramolecular Chemistry of a Benzylpyridine-Functionalized Zwitterion: Polymorphism, Interconversion, and Porosity
• Authors of publication: Loots, Leigh; O’Connor, James P.; le Roex, Tanya; Haynes, Delia A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5849
• a: 5.39 ± 0.003 Å
• b: 8.68 ± 0.004 Å
• c: 25.258 ± 0.012 Å
• α: 90°
• β: 95.143 ± 0.007°
• γ: 90°
• Cell volume: 1176.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0671
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No