Information card for entry 4085066

Structure parameters

• Formula: C41 H39 Fe N3 O4
• Calculated formula: C41 H39 Fe N3 O4
• SMILES: [Fe]12([N]3[C@H](c4ccccc4)COC=3c3ccccc3N1c1ccccc1C1OC[C@H]([N]2=1)c1ccccc1)c1ccccc1C.O1CCOCC1
• Title of publication: Iron Pincer Complexes as Catalysts and Intermediates in Alkyl‒Aryl Kumada Coupling Reactions
• Authors of publication: Bauer, Gerald; Wodrich, Matthew D.; Scopelliti, Rosario; Hu, Xile
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 289
• a: 10.295 ± 0.003 Å
• b: 18.192 ± 0.004 Å
• c: 20.799 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3895.4 ± 1.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.1084
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1797
• 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