Information card for entry 4130096

Structure parameters

• Formula: C23 H22 Cl Fe N S
• Calculated formula: C23 H22 Cl Fe N S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([c]7([cH]6[cH]51)CN(C)C)c1sc(cc1)c1ccc(Cl)cc1
• Title of publication: An Enantioselective Oxidative C-H/C-H Cross-Coupling Reaction: Highly Efficient Method To Prepare Planar Chiral Ferrocenes.
• Authors of publication: Gao, De-Wei; Gu, Qing; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2544 - 2547
• a: 6.883 ± 0.004 Å
• b: 10.729 ± 0.006 Å
• c: 27.388 ± 0.015 Å
• α: 90°
• β: 95.788 ± 0.01°
• γ: 90°
• Cell volume: 2012 ± 2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No