Information card for entry 2017343

Structure parameters

• Chemical name: 2-chloro-5-nitrobenzoic acid‒quinoline (1/1)
• Formula: C16 H11 Cl N2 O4
• Calculated formula: C16 H11 Cl N2 O4
• SMILES: Clc1c(cc(N(=O)=O)cc1)C(=O)O.n1cccc2ccccc12
• Title of publication: Hydrogen-bonded structures of the isomeric compounds of quinoline with 2-chloro-5-nitrobenzoic acid, 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 5-chloro-2-nitrobenzoic acid
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o534 - o538
• a: 6.9254 ± 0.001 Å
• b: 7.4746 ± 0.0011 Å
• c: 14.31 ± 0.002 Å
• α: 75.861 ± 0.004°
• β: 89.207 ± 0.003°
• γ: 79.842 ± 0.004°
• Cell volume: 706.72 ± 0.18 ų
• Cell temperature: 185 ± 1 K
• Ambient diffraction temperature: 185 ± 1 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: 0.0365
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes