Information card for entry 1553029

Structure parameters

• Formula: C20 H26 Cl2 Fe N2
• Calculated formula: C20 H26 Cl2 Fe N2
• SMILES: [Fe]1(Cl)(Cl)[N](c2c(cccc2C(C)C)C(C)C)=C(C)c2[n]1c(ccc2)C
• Title of publication: Selective synthesis of secondary benzylic (Z)-allylboronates by Fe-catalyzed 1,4-hydroboration of 1-aryl-substituted 1,3-dienes
• Authors of publication: Cao, Yanchun; Zhang, Yanlu; Zhang, Lei; Zhang, Dan; Leng, Xuebing; Huang, Zheng
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1101
• a: 9.0055 ± 0.0013 Å
• b: 15.94 ± 0.002 Å
• c: 14.422 ± 0.002 Å
• α: 90°
• β: 90.178 ± 0.003°
• γ: 90°
• Cell volume: 2070.2 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0996
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No