Information card for entry 7200856

Structure parameters

• Formula: C17 H27 F N3 Na O8
• Calculated formula: C17 H17 F N3 Na O8
• SMILES: C1(CC1)n1c2c(c(=O)c(c1)C(=O)[O-])cc(c(c2)N1CCNCC1)F.[Na+].O.O.O.O.O
• Title of publication: Crystal structures with a challenge: high-pressure crystallisation of ciprofloxacin sodium salts and their recovery to ambient pressure
• Authors of publication: Fabbiani, Francesca P. A.; Dittrich, Birger; Florence, Alastair J.; Gelbrich, Thomas; Hursthouse, Michael B.; Kuhs, Werner F.; Shankland, Norman; Sowa, Heidrun
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1396
• a: 9.547 ± 0.007 Å
• b: 9.87 ± 0.007 Å
• c: 11.109 ± 0.012 Å
• α: 88.79 ± 0.04°
• β: 101.42 ± 0.04°
• γ: 90.25 ± 0.02°
• Cell volume: 1025.8 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.183
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No