Information card for entry 4074966

Structure parameters

• Formula: C94 H70 Cl4 F8 Fe2 N6
• Calculated formula: C94 H70 Cl4 F8 Fe2 N6
• SMILES: [Fe]1234([N](=C(c5[n]1c(ccc5)C(=[N]2c1cc(c(c(c1)c1ccc(cc1)F)C)c1ccc(cc1)F)C)C)c1cc(c(c(c1)c1ccc(cc1)F)C)c1ccc(cc1)F)[N](=C(c1[n]3c(ccc1)C(=[N]4c1cc(c(c(c1)c1ccc(cc1)F)C)c1ccc(cc1)F)C)C)c1cc(c(c(c1)c1ccc(cc1)F)C)c1ccc(cc1)F.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: High-Temperature Catalysts for the Production of α-Olefins Based on Iron(II) and Iron(III) Tridentate Bis(imino)pyridine Complexes with Double Pattern of Substitution: ortho-Methyl plusmeta-Aryl†
• Authors of publication: Ionkin, Alex S.; Marshall, William J.; Adelman, Douglas J.; Fones, Barbara Bobik; Fish, Brian M.; Schiffhauer, Matthew F.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 2978
• a: 13.482 ± 0.005 Å
• b: 23.751 ± 0.008 Å
• c: 26.066 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8347 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.231
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.3017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No