Information card for entry 4116542

Structure parameters

• Formula: C29 H34 Br2 Fe N4
• Calculated formula: C29 H34 Br2 Fe N4
• SMILES: [Fe]12(Br)(Br)[n]3c(cccc3C(=[N]2c2c(cc(cc2C)C)C)C)C(=[N]1c1c(cc(cc1C)C)C)C.N#CC
• Title of publication: Iron and Cobalt Ethylene Polymerization Catalysts Bearing 2,6-Bis(Imino)Pyridyl Ligands: Synthesis, Structures, and Polymerization Studies
• Authors of publication: George J. P. Britovsek; Michael Bruce; Vernon C. Gibson; Brian S. Kimberley; Peter J. Maddox; Sergio Mastroianni; Stuart J. McTavish; Carl Redshaw; Gregory A. Solan; Staffan Strömberg; Andrew J. P. White; David J. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8728 - 8740
• a: 14.536 ± 0.002 Å
• b: 15.273 ± 0.003 Å
• c: 14.676 ± 0.002 Å
• α: 90°
• β: 112.409 ± 0.013°
• γ: 90°
• Cell volume: 3012.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1172
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.118
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No