Information card for entry 4065511

Structure parameters

• Formula: C33 H44 Br2 Fe N4 O2
• Calculated formula: C33 H44 Br2 Fe N4 O2
• SMILES: [Fe]1(Br)(Br)=C2N(C=CN2CN2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Characterization of Di- and Tetracarbene Iron(II) Complexes with Chelating N-Heterocyclic Carbene Ligands and Their Application in Aryl Grignard‒Alkyl Halide Cross-Coupling
• Authors of publication: Meyer, Steffen; Orben, Claudia Manuela; Demeshko, Serhiy; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6692
• a: 8.7193 ± 0.0004 Å
• b: 16.6428 ± 0.0005 Å
• c: 12.4298 ± 0.0006 Å
• α: 90°
• β: 108.653 ± 0.003°
• γ: 90°
• Cell volume: 1708.99 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No