Information card for entry 2243114

Structure parameters

• Chemical name: 3-Chloro-2-nitrobenzoic acid‒5-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)c1c2cccnc2ccc1
• 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: 20.5876 ± 0.0004 Å
• b: 7.6889 ± 0.0003 Å
• c: 20.4312 ± 0.0004 Å
• α: 90°
• β: 104.534 ± 0.0007°
• γ: 90°
• Cell volume: 3130.68 ± 0.15 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes