Information card for entry 4086281

Structure parameters

• Formula: C22 H34 Fe N2 O3 Si2
• Calculated formula: C22 H34 Fe N2 O3 Si2
• SMILES: [Fe]1234([C]5(=O)[C]1([Si](C)(C)C)=[C]12[C]3(=[C]45[Si](C)(C)C)CCCC1)(C#[O])(C#[O])=C1N(C=CN1C)C
• Title of publication: Knölker-Type Iron Complexes Bearing an N-Heterocyclic Carbene Ligand: Synthesis, Characterization, and Catalytic Dehydration of Primary Amides
• Authors of publication: Elangovan, Saravanakumar; Quintero-Duque, Samuel; Dorcet, Vincent; Roisnel, Thierry; Norel, Lucie; Darcel, Christophe; Sortais, Jean-Baptiste
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4521
• a: 8.2035 ± 0.0003 Å
• b: 10.0373 ± 0.0003 Å
• c: 15.7599 ± 0.0005 Å
• α: 77.28 ± 0.001°
• β: 77.825 ± 0.001°
• γ: 76.808 ± 0.001°
• Cell volume: 1214.67 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No