Information card for entry 4088820

Structure parameters

• Formula: C20 H24 Cl2 Fe N2
• Calculated formula: C20 H24 Cl2 Fe N2
• SMILES: [Fe]1(Cl)(Cl)[N](=C(C(=[N]1c1c(C)cccc1C)C)C)c1c(C)cccc1C
• 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: 28.675 ± 0.002 Å
• b: 14.4213 ± 0.0011 Å
• c: 14.2903 ± 0.0011 Å
• α: 90°
• β: 109.648 ± 0.001°
• γ: 90°
• Cell volume: 5565.4 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No