Information card for entry 7054155

Structure parameters

• Common name: \2
• Chemical name: (2Z)-3-carboxy-1-hydroxy-2-isoquinolinium-2-ylprop-2-en-1-olate
• Formula: C13 H9 N O4
• Calculated formula: C13 H9 N O4
• SMILES: O=C([O-])/C(=C/C(=O)O)[n+]1ccc2ccccc2c1
• 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: 11.119 ± 0.003 Å
• b: 8.057 ± 0.002 Å
• c: 12.839 ± 0.003 Å
• α: 90°
• β: 113.549 ± 0.003°
• γ: 90°
• Cell volume: 1054.4 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No