Information card for entry 4128762

Structure parameters

• Formula: C30 H40 Fe N2
• Calculated formula: C30 H40 Fe N2
• SMILES: c1(c(cc(cc1C)C)C)[N]1=C(C(C)=[N](c2c(cc(cc2C)C)C)[Fe]2341[CH]1=[CH]2CC[CH]3=[CH]4CC1)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: 10.7415 ± 0.0003 Å
• b: 30.1238 ± 0.0008 Å
• c: 8.1904 ± 0.0002 Å
• α: 90°
• β: 96.802 ± 0.002°
• γ: 90°
• Cell volume: 2631.55 ± 0.12 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: 0.1761
• Residual factor for significantly intense reflections: 0.1418
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No