Information card for entry 4128763

Structure parameters

• Formula: C38 H48 Fe N4
• Calculated formula: C38 H48 Fe N4
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)c2cccc[n]2[Fe]21[N](c1c(cccc1C(C)C)C(C)C)=C(C)c1cccc[n]21
• 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: 9.6392 ± 0.0006 Å
• b: 9.8763 ± 0.0006 Å
• c: 18.4278 ± 0.0012 Å
• α: 88.863 ± 0.002°
• β: 80.655 ± 0.002°
• γ: 77.495 ± 0.002°
• Cell volume: 1689.76 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.15
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No