Information card for entry 2005444

Structure parameters

• Chemical name: di(ciprofloxacinium) hexaaquamagnesium(II) bis(sulfate) hexahydrate
• Formula: C34 H62 F2 Mg N6 O26 S2
• Calculated formula: C34 H62 F2 Mg N6 O26 S2
• SMILES: c1n(c2cc(c(cc2c(=O)c1C(=O)O)F)N1CC[NH2+]CC1)C1CC1.[O-]S(=O)(=O)[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.C(=O)(c1cn(c2cc(c(cc2c1=O)F)N1CC[NH2+]CC1)C1CC1)O.O=S(=O)([O-])[O-].O.O.O
• Title of publication: An Adduct of Magnesium Sulfate with a Member of the Quinolone Family (Ciprofloxacin)
• Authors of publication: Turel, I.; Leban, I.; Zupancic, M.; Bukovec, P.; Gruber, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2443 - 2445
• a: 13.273 ± 0.003 Å
• b: 9.692 ± 0.002 Å
• c: 38.608 ± 0.008 Å
• α: 90°
• β: 99.19 ± 0.03°
• γ: 90°
• Cell volume: 4902.9 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1325
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.1695
• Weighted residual factors for significantly intense reflections: 0.1172
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No