Information card for entry 2243115

Structure parameters

• Chemical name: 3-Chloro-2-nitrobenzoicacid‒6-nitroquinoline (1/1)
• Formula: C16 H10 Cl N3 O6
• Calculated formula: C16 H10 Cl N3 O6
• SMILES: Clc1c(N(=O)=O)c(ccc1)C(=O)O.O=N(=O)c1cc2cccnc2cc1
• Title of publication: Crystal structures of 3-chloro-2-nitrobenzoic acid with quinoline derivatives: 3-chloro-2-nitrobenzoic acid‒5-nitroquinoline (1/1), 3-chloro-2-nitrobenzoic acid‒6-nitroquinoline (1/1) and 8-hydroxyquinolinium 3-chloro-2-nitrobenzoate
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1552 - 1557
• a: 7.7282 ± 0.001 Å
• b: 10.2839 ± 0.0014 Å
• c: 11.2828 ± 0.0016 Å
• α: 71.99 ± 0.004°
• β: 79.724 ± 0.004°
• γ: 69.051 ± 0.003°
• Cell volume: 794.08 ± 0.19 ų
• Cell temperature: 190 ± 1 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: 0.046
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes