Information card for entry 4065510

Structure parameters

• Formula: C15 H24 Br2 Fe N4
• Calculated formula: C15 H24 Br2 Fe N4
• SMILES: [Fe]1(Br)(Br)=C2N(C=CN2C(C)(C)C)CN2C=1N(C=C2)C(C)(C)C
• 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: 9.5362 ± 0.0004 Å
• b: 13.0778 ± 0.0006 Å
• c: 15.1937 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894.84 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No