Information card for entry 4080030

Structure parameters

• Formula: C70 H72 Fe2 N6 O7
• Calculated formula: C70 H72 Fe2 N6 O7
• SMILES: [Fe](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].[Fe](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Direct Synthesis of Iron(0) N-Heterocyclic Carbene Complexes by Using Fe3(CO)12and Their Application in Reduction of Carbonyl Groups
• Authors of publication: Warratz, Svenja; Postigo, Lorena; Royo, Beatriz
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 893
• a: 18.515 ± 0.004 Å
• b: 15.392 ± 0.002 Å
• c: 21.541 ± 0.004 Å
• α: 90°
• β: 92.407 ± 0.007°
• γ: 90°
• Cell volume: 6133.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No