Information card for entry 2229635

Structure parameters

• Chemical name: 4-(3-Carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 4-carboxybenzoate–benzene-1,4-dicarboxylic acid (2/1)
• Formula: C56 H54 F2 N6 O18
• Calculated formula: C56 H54 F2 N6 O18
• SMILES: c1(=O)c2cc(F)c(cc2n(cc1C(=O)O)CC)N1CC[NH2+]CC1.O=C(O)c1ccc(cc1)C(=O)[O-].OC(=O)c1ccc(C(=O)O)cc1.C(=O)(c1c(=O)c2cc(c(cc2n(c1)CC)N1CC[NH2+]CC1)F)O.O=C(O)c1ccc(cc1)C(=O)[O-]
• Title of publication: 4-(3-Carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 4-carboxybenzoate–benzene-1,4-dicarboxylic acid (2/1)
• Authors of publication: Yan, Shi-Wei; Chen, Hai-Yan; Zhang, Guang-Ju; Liao, Qin; Liang, Yan-Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o909
• a: 9.8901 ± 0.0015 Å
• b: 10.242 ± 0.0016 Å
• c: 13.665 ± 0.002 Å
• α: 89.304 ± 0.002°
• β: 74.672 ± 0.002°
• γ: 71.677 ± 0.002°
• Cell volume: 1263.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes