Information card for entry 7054163

Structure parameters

• Common name: \7
• 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\C(=O)O)\[n+]1ccc(cc1)Cc1ccccc1
• Title of publication: Synthesis and solid-state supramolecular chemistry of a series of pyridinium-derived zwitterions
• Authors of publication: Loots, Leigh; Haynes, Delia A.; Roex, Tanya le
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 2778
• a: 15.1432 ± 0.0011 Å
• b: 7.6866 ± 0.0005 Å
• c: 22.3032 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2596.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No