Information card for entry 7159367

Structure parameters

• Chemical name: (1R,2R)-N,N?-Bis(salicylidene)-1,2-cyclohexanediaminoiron(III) chloride
• Formula: C20 H20 Cl Fe N2 O2
• Calculated formula: C20 H20 Cl Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(C=[N]3[C@@H]3CCCC[C@H]3[N]2=Cc2c(O1)cccc2)cccc4
• Title of publication: Development and mechanistic investigation of the dehydrogenation of alcohols with an iron(III) salen catalyst.
• Authors of publication: Hansen, Nicolai S. B.; Monda, Fabrizio; Bro, Frederik Simonsen; Liu, Xiyue; Ahlquist, Mårten S G; Madsen, Robert
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 23
• Pages of publication: 4794 - 4800
• a: 8.6369 ± 0.0001 Å
• b: 15.1727 ± 0.0002 Å
• c: 13.7486 ± 0.0002 Å
• α: 90°
• β: 92.342 ± 0.001°
• γ: 90°
• Cell volume: 1800.18 ± 0.04 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No