Information card for entry 2214235

Structure parameters

• Chemical name: Diaquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-yl)-4-oxo-1,4- dihydroquinoline-3-carboxylato]cobalt(II) octahydrate
• Formula: C34 H58 Co F2 N6 O16
• Calculated formula: C34 H58 Co F2 N6 O16
• SMILES: C1(=O)c2cn(c3cc(c(cc3c2=[O][Co]2(O1)(OC(=O)c1cn(c3cc(c(cc3c1=[O]2)F)N1CCN(CC1)C)CC)([OH2])[OH2])F)N1CCN(CC1)C)CC.O.O.O.O.O.O.O.O
• Title of publication: Diaquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]cobalt(II) octahydrate
• Authors of publication: Zhe An; Jing Huang; Wei Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m2009 - m2009
• a: 8.889 ± 0.005 Å
• b: 10.231 ± 0.005 Å
• c: 12.911 ± 0.005 Å
• α: 73.287 ± 0.005°
• β: 72.04 ± 0.005°
• γ: 85.603 ± 0.005°
• Cell volume: 1069.7 ± 0.9 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: 0.0384
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes