Information card for entry 7054159

Structure parameters

• Common name: \5a
• Chemical name: 4-carboxypyridinium, carboxy-propynoate hydrate
• Formula: C10 H9 N O7
• Calculated formula: C10 H9 N O7
• SMILES: OC(=O)C#CC(=O)[O-].O=C(O)c1cc[nH+]cc1.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: 7.344 ± 0.005 Å
• b: 7.851 ± 0.005 Å
• c: 9.78 ± 0.006 Å
• α: 91.428 ± 0.007°
• β: 94.012 ± 0.007°
• γ: 106.401 ± 0.007°
• Cell volume: 539 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No