Information card for entry 2240309

Structure parameters

• Chemical name: Isoquinolinium 4-chloro-2-nitrobenzoate
• Formula: C16 H11 Cl N2 O4
• Calculated formula: C16 H11 Cl N2 O4
• SMILES: Clc1cc(N(=O)=O)c(cc1)C(=O)[O-].[nH+]1ccc2ccccc2c1
• Title of publication: Crystal structures of isoquinoline‒3-chloro-2-nitrobenzoic acid (1/1) and isoquinolinium 4-chloro-2-nitrobenzoate
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 31 - 34
• a: 7.5916 ± 0.0003 Å
• b: 7.7607 ± 0.0003 Å
• c: 13.0456 ± 0.0004 Å
• α: 74.836 ± 0.0011°
• β: 80.1736 ± 0.001°
• γ: 80.3642 ± 0.0013°
• Cell volume: 724.84 ± 0.05 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes