Information card for entry 4086280

Structure parameters

• Formula: C39 H52 Cl2 Fe N2 O3 Si2
• Calculated formula: C39 H52 Cl2 Fe N2 O3 Si2
• SMILES: [Fe]1234(C#[O])(C#[O])(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[C]5([Si](C)(C)C)[C]1(=O)[C]2([Si](C)(C)C)=[C]13[C]4=5CCCC1.C(Cl)Cl
• 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: 11.6117 ± 0.0003 Å
• b: 19.4124 ± 0.0005 Å
• c: 18.2155 ± 0.0004 Å
• α: 90°
• β: 94.8479 ± 0.0008°
• γ: 90°
• Cell volume: 4091.28 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No