Information card for entry 4514238

Structure parameters

• Formula: C29 H29 Fe O P S
• Calculated formula: C29 H29 Fe O P S
• SMILES: c1c2c(ccc1)S[Fe]1345([c]6(C)[c]1([c]3(C)[c]5([c]46C)C)C)(C#[O])[P]2(c1ccccc1)c1ccccc1
• 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: 10.1455 ± 0.0006 Å
• b: 14.4475 ± 0.0009 Å
• c: 16.7227 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2451.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No