Information card for entry 4514234

Structure parameters

• Formula: C28 H32 B Fe P S
• Calculated formula: C28 H32 B Fe P S
• SMILES: [BH2]12[H][Fe]345671([c]1(C)[c]3([c]5(C)[c]6([c]41C)C)C)[P](c1ccccc1)(c1ccccc1)c1c(cccc1)[S]27
• 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: 18.433 ± 0.006 Å
• b: 8.274 ± 0.003 Å
• c: 18.909 ± 0.007 Å
• α: 90°
• β: 117.569 ± 0.003°
• γ: 90°
• Cell volume: 2556.4 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No