Information card for entry 2232384

Structure parameters

• Chemical name: 2-Chloro-4-nitrobenzoic acid‒quinoline (1/1)
• Formula: C16 H11 Cl N2 O4
• Calculated formula: C16 H11 Cl N2 O4
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)O.n1cccc2ccccc12
• Title of publication: 2-Chloro-4-nitrobenzoic acid‒quinoline (1/1)
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2883
• a: 31.125 ± 0.003 Å
• b: 3.756 ± 0.0003 Å
• c: 12.3615 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1445.1 ± 0.2 ų
• Cell temperature: 185 ± 1 K
• Ambient diffraction temperature: 185 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes