Information card for entry 4518618

Structure parameters

• Formula: C40 H58 Cl2 Fe N4 O
• Calculated formula: C40 H58 Cl2 Fe N4 O
• SMILES: [Fe]12(Cl)(Cl)[N](=C(c3[n]2c(cc(n3)C(C)(C)C)C(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C.O1CCCC1
• 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: 26.4101 ± 0.0005 Å
• b: 26.4101 ± 0.0005 Å
• c: 10.6187 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6414.2 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• 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: No
• Has Fobs: No