Information card for entry 2214683

Structure parameters

• Chemical name: Diaquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1,4- dihydroquinoline-3-carboxylato-κ^2^O^3^,O^4^]manganese(II) benzene-1,4-dicarboxylate tetradecahydrate
• Formula: C42 H76 F2 Mn N6 O26
• Calculated formula: C42 H76 F2 Mn N6 O26
• SMILES: c12c3cc(c(cc3n(CC)cc2C(=O)O[Mn]2([O]=1)([OH2])(OC(=O)c1c(c3cc(c(cc3n(c1)CC)N1CC[NH+](CC1)C)F)=[O]2)[OH2])N1CC[NH+](CC1)C)F.[O-]C(=O)c1ccc(C(=O)[O-])cc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Diaquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^4^]manganese(II) benzene-1,4-dicarboxylate tetradecahydrate
• Authors of publication: Zhe An; Wei Qi; Jing Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2084 - m2085
• a: 11.147 ± 0.003 Å
• b: 11.5 ± 0.003 Å
• c: 11.832 ± 0.003 Å
• α: 111.722 ± 0.004°
• β: 92.011 ± 0.004°
• γ: 102.066 ± 0.004°
• Cell volume: 1367.3 ± 0.6 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: 0.0426
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes