Information card for entry 8106916

Structure parameters

• Formula: C40 H46 Cu F2 N6 O14 S
• Calculated formula: C40 H46 Cu F2 N6 O14 S
• Title of publication: Crystal structure of aquabis(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ2 O,O′)copper(II) thiophene-2,5-dicarboxylate trihydrate, [Cu(C17H18N3FO3)2(H2O)](C6H2SO4)·3(H2O)
• Authors of publication: Fan, Zhuo-Wen; Li, Long; Wang, Liang-Liang; Liu, Ji-Zhi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 485 - 487
• a: 15.6688 ± 0.0005 Å
• b: 14.2411 ± 0.0004 Å
• c: 22.0126 ± 0.001 Å
• α: 90°
• β: 124.327 ± 0.003°
• γ: 90°
• Cell volume: 4056.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No