Information card for entry 2227533

Structure parameters

• Chemical name: Diaquabis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-\ 3-carboxylato]magnesium(II) hexahydrate
• Formula: C32 H50 F2 Mg N6 O14
• Calculated formula: C32 H50 F2 Mg N6 O14
• SMILES: C1NCCN(C1)c1cc2c(cc1F)c1=[O][Mg]3([O]=c4c5c(cc(N6CCNCC6)c(c5)F)n(cc4C(=O)O3)CC)(OC(=O)c1cn2CC)([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Diaquabis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylato]magnesium(II) hexahydrate
• Authors of publication: Wen, Ji-Feng; Yin, Wen-Zhe; Qiao, Ya-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1388
• a: 5.0944 ± 0.001 Å
• b: 13.785 ± 0.003 Å
• c: 14.351 ± 0.003 Å
• α: 112.06 ± 0.03°
• β: 97.59 ± 0.03°
• γ: 93.74 ± 0.03°
• Cell volume: 918.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1319
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes