Information card for entry 4119019

Structure parameters

• Common name: holkcm01
• Formula: C58 H66 Fe N4
• Calculated formula: C58 H66 Fe N4
• SMILES: [Fe]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1
• Title of publication: Reversible C-C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes
• Authors of publication: Thomas R. Dugan; Eckhard Bill; K. Cory MacLeod; Gemma J. Christian; Ryan E. Cowley; William W. Brennessel; Shengfa Ye; Frank Neese; Patrick L. Holland
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20352 - 20364
• a: 14.783 ± 0.002 Å
• b: 17.156 ± 0.003 Å
• c: 18.848 ± 0.003 Å
• α: 90°
• β: 92.15 ± 0.003°
• γ: 90°
• Cell volume: 4776.8 ± 1.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.1425
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No