Information card for entry 7159512

Structure parameters

• Formula: C13 H22 O
• Calculated formula: C13 H22 O
• SMILES: O=C1C[C@@H]2C(CCC[C@@]2(CC1)C)(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: 7.3197 ± 0.0001 Å
• b: 7.1491 ± 0.0001 Å
• c: 10.908 ± 0.0002 Å
• α: 90°
• β: 96.041 ± 0.002°
• γ: 90°
• Cell volume: 567.638 ± 0.015 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No