Information card for entry 2243147

Structure parameters

• Chemical name: 2-Chloro-4-nitrobenzoic acid‒5-nitroquinoline
• Formula: C16 H10 Cl N3 O6
• Calculated formula: C16 H10 Cl N3 O6
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)O.O=N(=O)c1c2cccnc2ccc1
• Title of publication: Crystal structures of the two isomeric hydrogen-bonded cocrystals 2-chloro-4-nitrobenzoic acid‒5-nitroquinoline (1/1) and 5-chloro-2-nitrobenzoic acid‒5-nitroquinoline (1/1)
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1694 - 1699
• a: 12.8265 ± 0.0013 Å
• b: 4.7699 ± 0.0005 Å
• c: 13.5033 ± 0.0016 Å
• α: 90°
• β: 109.713 ± 0.003°
• γ: 90°
• Cell volume: 777.73 ± 0.15 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes