Information card for entry 2230159

Structure parameters

• Chemical name: Bis(2-carboxybenzoato-κ<i>O</i>^1^)bis[1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^4^]manganese(II) dihydrate
• Formula: C50 H50 F2 Mn N6 O16
• Calculated formula: C50 H50 F2 Mn N6 O16
• SMILES: c12cc(c(cc1n(cc1C(=O)O[Mn]3(OC(=O)c4ccccc4C(=O)O)(OC(=O)c4c(c5cc(c(cc5n(c4)C4CC4)N4CC[NH2+]CC4)F)=[O]3)([O]=c21)OC(=O)c1ccccc1C(=O)O)C1CC1)N1CC[NH2+]CC1)F.O.O
• Title of publication: Bis(2-carboxybenzoato-κ<i>O</i>^1^)bis[1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^4^]manganese(II) dihydrate
• Authors of publication: Zhang, Guang-Ju; He, Jiang-Hong; Yan, Shi-Wei; Sun, Dian-Zhen; Chen, Hai-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m538 - m539
• a: 9.451 ± 0.0019 Å
• b: 22.042 ± 0.004 Å
• c: 11.695 ± 0.002 Å
• α: 90°
• β: 98.44 ± 0.03°
• γ: 90°
• Cell volume: 2409.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No