Information card for entry 2239084

Structure parameters

• Common name: Enrofloxacinium oxalate
• Chemical name: Bis-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium] oxalate
• Formula: C40 H46 F2 N6 O10
• Calculated formula: C40 H46 F2 N6 O10
• SMILES: Fc1c(N2CC[NH+](CC2)CC)cc2n(cc(c(=O)c2c1)C(=O)O)C1CC1.Fc1c(N2CC[NH+](CC2)CC)cc2n(cc(c(=O)c2c1)C(=O)O)C1CC1.[O-]C(=O)C(=O)[O-]
• Title of publication: Enrofloxacinium oxalate
• Authors of publication: Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o200 - o201
• a: 9.8552 ± 0.0005 Å
• b: 13.3056 ± 0.0008 Å
• c: 15.6124 ± 0.0008 Å
• α: 68.987 ± 0.005°
• β: 84.74 ± 0.004°
• γ: 73.093 ± 0.005°
• Cell volume: 1828.32 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes