Information card for entry 7054160

Structure parameters

• Common name: \6~H2O~
• Chemical name: (2Z)-3-carboxy-1-hydroxy-2-(4-phenylpyridinium-1-yl)prop-2-en-1-olate hydrate
• Formula: C15 H14.42 N O5.71
• Calculated formula: C15 H14.418 N O5.709
• 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: 13.856 ± 0.006 Å
• b: 8.011 ± 0.003 Å
• c: 25.655 ± 0.011 Å
• α: 90°
• β: 92.488 ± 0.007°
• γ: 90°
• Cell volume: 2845 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No