Information card for entry 4081350

Structure parameters

• Formula: C30 H30 Fe N2 O4
• Calculated formula: C30 H30 Fe N2 O4
• SMILES: [Fe]1234(C#[O])(C#[O])(=C5N(C(=O)C(=C([O-])N5c5c(cc(cc5C)C)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: 9.6895 ± 0.0008 Å
• b: 9.9041 ± 0.0008 Å
• c: 14.4926 ± 0.0012 Å
• α: 109.6 ± 0.003°
• β: 101.558 ± 0.004°
• γ: 96.302 ± 0.003°
• Cell volume: 1259.82 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0132
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0169
• Weighted residual factors for all reflections included in the refinement: 0.0169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No