Information card for entry 7706195

Structure parameters

• Chemical name: [FeZn(PDIeCy)(OTf)4]
• Formula: C37 H53 F12 Fe N7 O12 S4 Zn
• Calculated formula: C36.999 H53 F11.997 Fe N7 O11.997 S3.999 Zn
• Title of publication: Neighbouring effects on catalytic epoxidation by Fe-cyclam in M₂-PDIxCy complexes.
• Authors of publication: Hofmann, Andreas J.; Niederegger, Lukas; Hess, Corinna R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17642 - 17648
• a: 12.671 ± 0.0009 Å
• b: 15.7641 ± 0.0012 Å
• c: 15.7646 ± 0.0012 Å
• α: 71.79 ± 0.002°
• β: 80.34 ± 0.003°
• γ: 77.624 ± 0.003°
• Cell volume: 2904.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No