Information card for entry 4074967

Structure parameters

• Formula: C39 H27 F12 N3
• Calculated formula: C39 H27 F12 N3
• SMILES: FC(F)(F)c1cc(c2cccc(/N=C(/c3nc(ccc3)/C(=N/c3cccc(c3C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)C)c2C)cc(c1)C(F)(F)F
• 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: 16.77 ± 0.002 Å
• b: 15.807 ± 0.002 Å
• c: 27.35 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7250 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2511
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No