Information card for entry 4088821

Structure parameters

• Formula: C28 H36 Fe N2
• Calculated formula: C28 H36 Fe N2
• SMILES: [Fe]1234([N](c5c(cccc5C)C)=C(C(=[N]1c1c(cccc1C)C)C)C)[CH]1=[CH]3CC[CH]2=[CH]4CC1
• 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: 9.8016 ± 0.001 Å
• b: 30.318 ± 0.003 Å
• c: 8.3018 ± 0.0008 Å
• α: 90°
• β: 104.986 ± 0.002°
• γ: 90°
• Cell volume: 2383.1 ± 0.4 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: 0.0428
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No