Information card for entry 7159510

Structure parameters

• Formula: C27 H37 Fe N2 O8
• Calculated formula: C27 H37 Fe N2 O8
• 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: 11.2988 ± 0.0004 Å
• b: 29.2753 ± 0.0007 Å
• c: 8.8713 ± 0.0003 Å
• α: 90°
• β: 108.177 ± 0.004°
• γ: 90°
• Cell volume: 2787.98 ± 0.16 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No