Information card for entry 7159511

Structure parameters

• Formula: C26 H31 Fe N2 O6
• Calculated formula: C26 H31 Fe N2 O6
• SMILES: [Fe]1234(Oc5c(C=[N]4CCC[N]3=Cc3c(O2)c(OCC)ccc3)cccc5OCC)[O]=C(C=C(O1)C)C
• Title of publication: A <i>cis</i>-β-iron(III) SALPN catalyst for hydrogen atom transfer reductions and olefin cross couplings.
• Authors of publication: Ricca, Michael; Yao, Shaolei; Le, Tommy; White, Jonathan M.; Donnelly, Paul S.; Rizzacasa, Mark A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 6789 - 6793
• a: 33.115 ± 0.007 Å
• b: 8.069 ± 0.0016 Å
• c: 23.502 ± 0.005 Å
• α: 90°
• β: 128.93 ± 0.03°
• γ: 90°
• Cell volume: 4885 ± 3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No