Information card for entry 4515799

Structure parameters

• Formula: C24 H18 Fe S2
• Calculated formula: C24 H18 Fe S2
• SMILES: [c]123[c]4([cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[c]18[c]92c2cccc(c2S1)C)c1c(c(ccc1)C)S3
• Title of publication: Palladium-Catalyzed Asymmetric C‒H Arylation for the Synthesis of Planar Chiral Benzothiophene-Fused Ferrocenes
• Authors of publication: Xu, Bing-Bin; Ye, Jie; Yuan, Yu; Duan, Wei-Liang
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11735
• a: 10.1167 ± 0.0017 Å
• b: 9.2912 ± 0.0016 Å
• c: 10.2864 ± 0.0016 Å
• α: 90°
• β: 105.881 ± 0.005°
• γ: 90°
• Cell volume: 930 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No