Information card for entry 7200857

Structure parameters

• Formula: C34 H54 F2 N6 Na2 O16
• Calculated formula: C34 H34 F2 N6 Na2 O15.5
• SMILES: N1(C2CC2)c2c(C3=[O]4[Na]5(OC(C3=C1)=O)([O](C(=O)C1=CN(C3CC3)c3c(C1=[O]5)cc(c(N1CCNCC1)c3)F)[Na]4([OH2])([OH2])[OH2])[OH2])cc(c(N1CCNCC1)c2)F.O.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: 11.065 ± 0.01 Å
• b: 13.155 ± 0.012 Å
• c: 13.879 ± 0.012 Å
• α: 90.983 ± 0.014°
• β: 98.941 ± 0.014°
• γ: 93.181 ± 0.014°
• Cell volume: 1992 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1919
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections: 0.3717
• Weighted residual factors for significantly intense reflections: 0.3214
• Weighted residual factors for all reflections included in the refinement: 0.3717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No