Information card for entry 7054158

Structure parameters

• Common name: \5
• Chemical name: (2Z)-3-carboxy-2-(4-carboxypyridinium-1-yl)-1-hydroxyprop-2-en-1-olate
• Formula: C10 H7 N O6
• Calculated formula: C10 H7 N O6
• SMILES: C(=O)([O-])/C(=C/C(=O)O)[n+]1ccc(cc1)C(=O)O
• 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: 7.189 ± 0.005 Å
• b: 7.5 ± 0.005 Å
• c: 9.557 ± 0.007 Å
• α: 82.788 ± 0.007°
• β: 87.499 ± 0.007°
• γ: 64.972 ± 0.007°
• Cell volume: 463.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No