Information card for entry 4514236

Structure parameters

• Formula: C42 H41 Fe O P S
• Calculated formula: C42 H41 Fe O P S
• SMILES: [Fe]123456([S]([C@H]([C@@H](O2)c2ccccc2)c2ccccc2)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[Fe]123456([S]([C@@H]([C@H](O2)c2ccccc2)c2ccccc2)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)[c]1([c]3([c]4([c]5([c]61C)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: 17.451 ± 0.004 Å
• b: 19.304 ± 0.005 Å
• c: 20.241 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6819 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No