Information card for entry 4065509

Structure parameters

• Formula: C21 H20 Cl2 Fe N4
• Calculated formula: C21 H20 Cl2 Fe N4
• SMILES: [Fe]1(Cl)(Cl)=C2N(C=CN2Cc2ccccc2)CN2C=1N(C=C2)Cc1ccccc1
• 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: 7.581 ± 0.0003 Å
• b: 22.4741 ± 0.0007 Å
• c: 12.0728 ± 0.0006 Å
• α: 90°
• β: 95.608 ± 0.004°
• γ: 90°
• Cell volume: 2047.07 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No