Information card for entry 7709930

Structure parameters

• Formula: C21 H18 Fe O3
• Calculated formula: C21 H18 Fe O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1=CC(OC1=O)c1ccc(OC)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Iodine-promoted insertion of the oxygen atom from water in η4-vinylketene[Fe(CO)3] complexes
• Authors of publication: González-López, Vianney; Resendiz-Lara, Diego; Rosas-Sánchez, Alfredo; Ledesma-Olvera, Lydia G.; Daran, Jean-Claude; Barquera-Lozada, Jose Enrique; López-Cortés, Jose G.; Ortega-Alfaro, M. Carmen
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.0467 ± 0.0003 Å
• b: 16.3769 ± 0.0005 Å
• c: 11.6631 ± 0.0004 Å
• α: 90°
• β: 102.644 ± 0.003°
• γ: 90°
• Cell volume: 1686.06 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No