Information card for entry 7036513

Structure parameters

• Formula: C18 H14 F6 Mn N6 O6 S2
• Calculated formula: C18 H14 F6 Mn N6 O6 S2
• Title of publication: Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions.
• Authors of publication: Manrique, Ester; Poater, Albert; Fontrodona, Xavier; Solà, Miquel; Rodríguez, Montserrat; Romero, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17529 - 17543
• a: 9.879 ± 0.002 Å
• b: 10.616 ± 0.003 Å
• c: 13.434 ± 0.003 Å
• α: 86.091 ± 0.005°
• β: 83.134 ± 0.005°
• γ: 62.84 ± 0.004°
• Cell volume: 1244.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No