Information card for entry 4065508

Structure parameters

• Formula: C11 H16 Br2 Fe N4
• Calculated formula: C11 H16 Br2 Fe N4
• SMILES: [Fe]1(Br)(Br)=C2N(C=CN2CC)CN2C=1N(C=C2)CC
• 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: 8.3038 ± 0.0004 Å
• b: 14.3712 ± 0.001 Å
• c: 13.6238 ± 0.0007 Å
• α: 90°
• β: 105.856 ± 0.004°
• γ: 90°
• Cell volume: 1563.94 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No