Information card for entry 4086285

Structure parameters

• Formula: C37 H48 Fe N2 O3 Si2
• Calculated formula: C37 H48 Fe N2 O3 Si2
• SMILES: [Fe]1234(C#[O])(C#[O])(=C5N(C=CN5c5c(cc(cc5C)C)C)[C@H](C)c5ccccc5)[C]5(=O)[C]1([Si](C)(C)C)=[C]12CCCC[C]31=[C]45[Si](C)(C)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: 10.356 ± 0.003 Å
• b: 15.454 ± 0.004 Å
• c: 11.602 ± 0.003 Å
• α: 90°
• β: 101.012 ± 0.009°
• γ: 90°
• Cell volume: 1822.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No