Information card for entry 4518619

Structure parameters

• Formula: C48 H62 Fe N4
• Calculated formula: C48 H62 Fe N4
• SMILES: [Fe]1234567[n]8c(C(=[N]1c1c(C(C)C)cccc1C(C)C)C)nc(cc8C(=N[c]12[c]3(C(C)C)[cH]4[cH]5[cH]6[c]71C(C)C)C)C12CC3CC(C1)CC(C2)C3.c1ccccc1
• 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: 13.8259 ± 0.0003 Å
• b: 10.7782 ± 0.0002 Å
• c: 27.1348 ± 0.0005 Å
• α: 90°
• β: 93.3137 ± 0.0016°
• γ: 90°
• Cell volume: 4036.82 ± 0.14 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• 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: No
• Has Fobs: No