Information card for entry 4081351

Structure parameters

• Formula: C28 H27 Fe N3 O4
• Calculated formula: C28 H27 Fe N3 O4
• SMILES: C(#[O])[Fe]1234(C#[O])(=C5N(C(=O)N=C([O-])N5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: (Cyclopentadienyl)iron(II) Complexes of N-Heterocyclic Carbenes Bearing a Malonate or Imidate Backbone: Synthesis, Structure, and Catalytic Potential in Hydrosilylation
• Authors of publication: César, Vincent; Misal Castro, Luis C.; Dombray, Thomas; Sortais, Jean-Baptiste; Darcel, Christophe; Labat, Stéphane; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Brousses, Rémy; Lugan, Noël; Lavigne, Guy
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4643
• a: 9.5746 ± 0.0003 Å
• b: 15.8303 ± 0.0005 Å
• c: 16.3931 ± 0.0006 Å
• α: 90°
• β: 93.601 ± 0.001°
• γ: 90°
• Cell volume: 2479.78 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No