Information card for entry 2228973

Structure parameters

• Common name: Enrofloxacinium picrate
• Chemical name: 4-(3-carboxy-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C25 H25 F N6 O10
• Calculated formula: C25 H25 F N6 O10
• SMILES: Fc1c(N2CC[NH+](CC2)CC)cc2n(cc(C(=O)O)c(=O)c2c1)C1CC1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Enrofloxacinium picrate
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Siddaraju, B. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o432 - o433
• a: 7.2111 ± 0.0007 Å
• b: 12.5766 ± 0.0007 Å
• c: 16.2362 ± 0.0004 Å
• α: 105.556 ± 0.002°
• β: 96.367 ± 0.006°
• γ: 96.223 ± 0.007°
• Cell volume: 1395.04 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0817
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes