Information card for entry 4085065

Structure parameters

• Formula: C38 H40 Cl Fe N3 O4
• Calculated formula: C38 H40 Cl Fe N3 O4
• 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: 16.2274 ± 0.0002 Å
• b: 16.2274 ± 0.0002 Å
• c: 13.1725 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3468.69 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No