Information card for entry 4117244

Structure parameters

• Formula: C51 H83 F3 N9 O23.5
• Calculated formula: C51 H74 F3 N9 O23.5
• Title of publication: Packing Interactions in Hydrated and Anhydrous Forms of the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction, and Computer Simulation Study
• Authors of publication: Mafra, Luís; Santos, Sérgio M.; Siegel, Renée; Alves, Inês; Paz, Filipe A. Almeida; Dudenko, Dmytro; Spiess, Hans W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 1
• Pages of publication: 71 - 74
• a: 13.8743 ± 0.0006 Å
• b: 15.9086 ± 0.0006 Å
• c: 16.5542 ± 0.0011 Å
• α: 115.64 ± 0.003°
• β: 103.505 ± 0.003°
• γ: 102.53 ± 0.002°
• Cell volume: 2984.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No