Information card for entry 4071207

Structure parameters

• Formula: C30 H36 B Cl2 Fe N3 O2
• Calculated formula: C30 H36 B Cl2 Fe N3 O2
• SMILES: [Fe]12(Cl)([N](=C(c3[n]1c(ccc3)C(=[N]2c1ccc(B2OC(C(O2)(C)C)(C)C)cc1)C)C)c1c(cc(cc1C)C)C)Cl
• 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: 14.116 ± 0.004 Å
• b: 15.902 ± 0.005 Å
• c: 14.105 ± 0.004 Å
• α: 90°
• β: 101.311 ± 0.005°
• γ: 90°
• Cell volume: 3104.7 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No