Information card for entry 1553030

Structure parameters

• Formula: C32 H35 Cl2 Fe N2 P
• Calculated formula: C32 H35 Cl2 Fe N2 P
• SMILES: [Fe]1(Cl)(Cl)[n]2c(C)cccc2C(=[N]1c1c(cccc1C(C)C)C(C)C)CP(c1ccccc1)c1ccccc1
• 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: 12.5511 ± 0.001 Å
• b: 14.2462 ± 0.0012 Å
• c: 17.4859 ± 0.0014 Å
• α: 90°
• β: 98.21 ± 0.002°
• γ: 90°
• Cell volume: 3094.5 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No