Information card for entry 4103351

Structure parameters

• Formula: C58 H66 B Fe N3
• Calculated formula: C58 H66 B Fe N3
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Electronic Structure of Cationic, Neutral, and Anionic Bis(imino)pyridine Iron Alkyl Complexes: Evaluation of Redox Activity in Single-Component Ethylene Polymerization Catalysts
• Authors of publication: Aaron M. Tondreau; Carsten Milsmann; Andrew D. Patrick; Helen M. Hoyt; Emil Lobkovsky; Karl Wieghardt; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15046 - 15059
• a: 18.6102 ± 0.0012 Å
• b: 10.5514 ± 0.0007 Å
• c: 26.7885 ± 0.0018 Å
• α: 90°
• β: 109.125 ± 0.002°
• γ: 90°
• Cell volume: 4970 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No