Information card for entry 4516504

Structure parameters

• Chemical name: (2Z)-2-(4-benzylpyridinium-1-yl-3-carboxy-1-hydroxyprop-2-en-1-olate
• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: O=C(O)/C=C(\[n+]1ccc(Cc2ccccc2)cc1)C(=O)[O-]
• 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: 8.6605 ± 0.0018 Å
• b: 8.2623 ± 0.0017 Å
• c: 36.966 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2645.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No