Information card for entry 4132017

Structure parameters

• Formula: C33 H48 Fe N2
• Calculated formula: C33 H48 Fe N2
• SMILES: C1(C(C)=[N]([Fe]234([CH2]=[CH]2[C]3(=[CH2]4)C)[N]=1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Selective [1,4]-Hydrovinylation of 1,3-Dienes with Unactivated Olefins Enabled by Iron Diimine Catalysts.
• Authors of publication: Schmidt, Valerie A.; Kennedy, C. Rose; Bezdek, Máté J; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 9
• Pages of publication: 3443 - 3453
• a: 10.8062 ± 0.0003 Å
• b: 18.8852 ± 0.0005 Å
• c: 15.2388 ± 0.0004 Å
• α: 90°
• β: 105.087 ± 0.001°
• γ: 90°
• Cell volume: 3002.7 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No