Information card for entry 4518620

Structure parameters

• Formula: C44.77 H51.54 Cl5.54 Fe N4
• Calculated formula: C44.769 H51.538 Cl5.538 Fe N4
• Title of publication: Iron-Catalyzed Trimerization of Terminal Alkynes Enabled by Pyrimidinediimine Ligands: A Regioselective Method for the Synthesis of 1,3,5-Substituted Arenes
• Authors of publication: Doll, Julianna S.; Eichelmann, Robert; Hertwig, Leif E.; Bender, Thilo; Kohler, Vincenz J.; Bill, Eckhard; Wadepohl, Hubert; Roşca, Dragoş-Adrian
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 5593 - 5600
• a: 13.71615 ± 0.00014 Å
• b: 20.52625 ± 0.00018 Å
• c: 17.35612 ± 0.00018 Å
• α: 90°
• β: 110.785 ± 0.0012°
• γ: 90°
• Cell volume: 4568.43 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No