Information card for entry 4071204

Structure parameters

• Formula: C37 H47 B2 Cl2 Fe N5 O4
• Calculated formula: C35 H44 B2 Cl2 Fe N4 O4
• SMILES: [Fe]12(Cl)([N](=C(c3[n]1c(ccc3)C(=[N]2c1c(B2OC(C(O2)(C)C)(C)C)cccc1)C)C)c1c(B2OC(C(O2)(C)C)(C)C)cccc1)Cl.N#CC
• Title of publication: Modification of Iron(II) Tridentate Bis(imino)pyridine Complexes by a Boryl Group for the Production of α-Olefins at High Temperature†
• 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: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1902
• a: 12.6115 ± 0.0019 Å
• b: 16.284 ± 0.002 Å
• c: 19.867 ± 0.003 Å
• α: 90°
• β: 104.933 ± 0.003°
• γ: 90°
• Cell volume: 3942.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.173
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No