Information card for entry 2243148

Structure parameters

• Chemical name: 5-Chloro-2-nitrobenzoic acid‒5-nitroquinoline (1/1)
• Formula: C16 H10 Cl N3 O6
• Calculated formula: C16 H10 Cl N3 O6
• SMILES: Clc1ccc(N(=O)=O)c(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: 7.6682 ± 0.0006 Å
• b: 8.6515 ± 0.0008 Å
• c: 12.8609 ± 0.001 Å
• α: 79.17 ± 0.003°
• β: 78.968 ± 0.002°
• γ: 70.394 ± 0.003°
• Cell volume: 781.8 ± 0.11 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes