Information card for entry 2017996

Structure parameters

• Common name: ciprofloxacin–2,2-difluoroethanol (2/3)
• Chemical name: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3- carboxylate–2,2-difluoroethanol (2/3)
• Formula: C40 H48 F8 N6 O9
• Calculated formula: C40 H48 F8 N6 O9
• SMILES: C1(CC1)n1c2c(c(=O)c(c1)C(=O)[O-])cc(c(c2)N1CC[NH2+]CC1)F.C1(CC1)n1c2c(c(=O)c(c1)C(=O)[O-])cc(c(c2)N1CC[NH2+]CC1)F.OCC(F)F.OCC(F)F.OCC(F)F
• Title of publication: Intermolecular interactions, disorder and twinning in ciprofloxacin–2,2-difluoroethanol (2/3) and ciprofloxacin–water (3/14.5)
• Authors of publication: Fabbiani, Francesca P. A.; Arlin, Jean-Baptiste; Buth, Gernot; Dittrich, Birger; Florence, Alastair J.; Herbst-Irmer, Regine; Sowa, Heidrun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o120 - o124
• a: 10.9848 ± 0.0004 Å
• b: 13.98 ± 0.0004 Å
• c: 13.9802 ± 0.0004 Å
• α: 105.649 ± 0.0018°
• β: 90.352 ± 0.002°
• γ: 93.364 ± 0.002°
• Cell volume: 2063.22 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes