Information card for entry 4071208

Structure parameters

• Formula: C29 H33 B Br Cl2 Fe N3 O2
• Calculated formula: C29 H33 B Br Cl2 Fe N3 O2
• SMILES: Brc1cc(c([N]2[Fe]3(Cl)(Cl)[n]4c(C=2C)cccc4C(=[N]3c2ccc(cc2)B2OC(C(O2)(C)C)(C)C)C)c(c1)C)C
• 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: 14.112 ± 0.014 Å
• b: 15.854 ± 0.017 Å
• c: 13.83 ± 0.015 Å
• α: 90°
• β: 100.75 ± 0.02°
• γ: 90°
• Cell volume: 3040 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.366
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.3498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.684
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No