Information card for entry 4128765

Structure parameters

• Formula: C42 H52 Fe N4
• Calculated formula: C42 H52 Fe N4
• SMILES: c1cccc2C(C)=[N](c3c(cc(cc3C)C)C)[Fe]34([CH2]=[CH]3C(=C)C)([n]12)[n]1ccccc1C(C)=[N]4c1c(cc(cc1C)C)C.C=CC(=C)C
• Title of publication: Regio- and Diastereoselective Iron-Catalyzed [4+4]-Cycloaddition of 1,3-Dienes.
• Authors of publication: Kennedy, C. Rose; Zhong, Hongyu; Macaulay, Rachel L.; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 21
• Pages of publication: 8557 - 8573
• a: 13.2598 ± 0.0004 Å
• b: 20.1582 ± 0.0007 Å
• c: 14.9573 ± 0.0005 Å
• α: 90°
• β: 115.941 ± 0.002°
• γ: 90°
• Cell volume: 3595.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1548
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No