Information card for entry 2217414

Structure parameters

• Chemical name: Aquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo- 1,4-dihydroquinoline-3-carboxylato]zinc(II) dihydrate
• Formula: C34 H44 F2 N6 O9 Zn
• Calculated formula: C34 H44 F2 N6 O9 Zn
• SMILES: [Zn]12(OC(=O)c3c(c4c(cc(c(c4)F)N4CCN(CC4)C)[n+](c3)CC)O1)(OC(=O)c1c(c3c(cc(c(c3)F)N3CCN(CC3)C)[n+](c1)CC)O2)[OH2].O.O
• Title of publication: Aquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]zinc(II) dihydrate
• Authors of publication: Wei Qi; Jing Huang; Zhe An
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m302 - m302
• a: 10.0046 ± 0.0006 Å
• b: 10.9372 ± 0.0006 Å
• c: 18.2738 ± 0.0014 Å
• α: 96.933 ± 0.002°
• β: 102.839 ± 0.001°
• γ: 111.699 ± 0.001°
• Cell volume: 1765.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes