Information card for entry 2240308

Structure parameters

• Chemical name: Isoquinoline113-chloro-2-nitrobenzoic acid (1/1)
• Formula: C16 H11 Cl N2 O4
• Calculated formula: C16 H11 Cl N2 O4
• 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: 6.93986 ± 0.00015 Å
• b: 7.6629 ± 0.0005 Å
• c: 13.9475 ± 0.0005 Å
• α: 83.945 ± 0.003°
• β: 87.6039 ± 0.0016°
• γ: 85.117 ± 0.004°
• Cell volume: 734.5 ± 0.06 ų
• Cell temperature: 190 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: 0.0398
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No