Information card for entry 4514233

Structure parameters

• Formula: C30 H32 Fe N P S
• Calculated formula: C30 H32 Fe N P S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]12345([N]#CC)[P](c2c(cccc2)S1)(c1ccccc1)c1ccccc1)C)C)C)C
• Title of publication: Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration
• Authors of publication: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 7709
• a: 15.7631 ± 0.0003 Å
• b: 9.2957 ± 0.0002 Å
• c: 35.3175 ± 0.0008 Å
• α: 90°
• β: 95.742 ± 0.002°
• γ: 90°
• Cell volume: 5149.07 ± 0.19 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No