Information card for entry 7047672

Structure parameters

• Formula: C80 H67 Cl6 Fe4 N17 O9
• Calculated formula: C80 H67 Cl6 Fe4 N17 O9
• Title of publication: Mononuclear iron(ii) complexes containing a tripodal and macrocyclic nitrogen ligand: synthesis, reactivity and application in cyclohexane oxidation catalysis.
• Authors of publication: Ayad, Massinisa; Klein Gebbink, Robertus J. M.; Le Mest, Yves; Schollhammer, Philippe; Le Poul, Nicolas; Pétillon, François Y; Mandon, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 43
• Pages of publication: 15596 - 15612
• a: 12.8448 ± 0.0006 Å
• b: 24.345 ± 0.0014 Å
• c: 13.5498 ± 0.0007 Å
• α: 90°
• β: 110.8 ± 0.006°
• γ: 90°
• Cell volume: 3961 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No