Information card for entry 4066003

Structure parameters

• Formula: C30.63 H28.26 Fe I N2 O2
• Calculated formula: C30.63 H28.26 Fe I N2 O2
• SMILES: N1(C=CN2C1=[Fe]1345([c]6([cH]5[cH]4[cH]3[cH]16)C(C2c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])I)C.O.CO
• Title of publication: Iron(II) Complexes Bearing Chelating Cyclopentadienyl-N-Heterocyclic Carbene Ligands as Catalysts for Hydrosilylation and Hydrogen Transfer Reactions
• Authors of publication: Kandepi, V. V. Krishna Mohan; Cardoso, João M. S.; Peris, Eduardo; Royo, Beatriz
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2777
• a: 9.6406 ± 0.0004 Å
• b: 9.7057 ± 0.0004 Å
• c: 14.1583 ± 0.0005 Å
• α: 79.63 ± 0.002°
• β: 84.279 ± 0.002°
• γ: 79.092 ± 0.002°
• Cell volume: 1276.63 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No