Information card for entry 4081352

Structure parameters

• Formula: C30 H30 F3 Fe N3 O7 S
• Calculated formula: C30 H30 F3 Fe N3 O7 S
• SMILES: C(#[O])[Fe]1234(C#[O])(=C5N(C(=O)N(C(=O)N5c5c(cc(cc5C)C)C)C)c5c(cc(cc5C)C)C)[cH]5[cH]4[cH]3[cH]2[cH]15.C(S(=O)(=O)[O-])(F)(F)F
• 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: 12.5292 ± 0.0005 Å
• b: 15.1526 ± 0.0006 Å
• c: 16.9812 ± 0.0006 Å
• α: 90°
• β: 109.835 ± 0.002°
• γ: 90°
• Cell volume: 3032.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No