Information card for entry 4516503

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(cc1)Cc1ccccc1)\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: 8.197 ± 0.003 Å
• b: 6.208 ± 0.002 Å
• c: 26.752 ± 0.009 Å
• α: 90°
• β: 92.374 ± 0.004°
• γ: 90°
• Cell volume: 1360.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1026
• 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: No