Information card for entry 7200858

Structure parameters

• Formula: C34 H54 F2 N6 Na2 O16
• Calculated formula: C34 H52 F2 N6 Na2 O16
• SMILES: C1(CC1)N1c2c(C3=[O]4[Na](OC(=O)C3=C1)([OH2])([OH2])([OH2])[O]1=C3C(=CN(C5CC5)c5c3cc(c(c5)N3CCNCC3)F)C(O[Na]41([OH2])([OH2])[OH2])=O)cc(c(c2)N1CCNCC1)F.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: 9.624 ± 0.003 Å
• b: 9.493 ± 0.003 Å
• c: 11.471 ± 0.004 Å
• α: 89.643 ± 0.006°
• β: 103.304 ± 0.006°
• γ: 88.861 ± 0.006°
• Cell volume: 1019.6 ± 0.6 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: 0.0798
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No