Information card for entry 4518621

Structure parameters

• Formula: C132 H204 Fe2 N12 Na2 O4
• Calculated formula: C122 H180 Fe2 N12 Na2 O4
• 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: 14.3281 ± 0.0006 Å
• b: 15.1547 ± 0.0005 Å
• c: 15.3273 ± 0.0004 Å
• α: 89.69 ± 0.002°
• β: 83.236 ± 0.003°
• γ: 73.71 ± 0.003°
• Cell volume: 3171 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• 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