Information card for entry 4088825

Structure parameters

• Formula: C40 H48 Fe N4
• Calculated formula: C40 H48 Fe N4
• SMILES: Cc1cccc(c1[N]1=C(C(C)=[N]([Fe]21[N](c1c(cccc1C)C)=C(C(C)=[N]2c1c(cccc1C)C)C)c1c(cccc1C)C)C)C
• Title of publication: Mechanistic Insight Into High-Spin Iron(I)-Catalyzed Butadiene Dimerization
• Authors of publication: Lee, Heejun; Campbell, Michael G.; Hernández Sánchez, Raúl; Börgel, Jonas; Raynaud, Jean; Parker, Sarah E.; Ritter, Tobias
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2923
• a: 11.364 ± 0.006 Å
• b: 24.534 ± 0.013 Å
• c: 24.644 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6871 ± 6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No