Information card for entry 4518617

Structure parameters

• Formula: C47 H68 Fe N6
• Calculated formula: C42 H56 Fe N6
• 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: 10.597 ± 0.0003 Å
• b: 11.754 ± 0.0002 Å
• c: 18.0639 ± 0.0005 Å
• α: 76.8308 ± 0.0019°
• β: 89 ± 0.002°
• γ: 85.8243 ± 0.0019°
• Cell volume: 2185 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No