Information card for entry 4517773

Structure parameters

• Formula: C20 H18 Br2 Fe N2 O2
• Calculated formula: C20 H18 Br2 Fe N2 O2
• SMILES: Brc1cc(C(=O)N[c]23[cH]4[Fe]56789%102([cH]2[cH]5[cH]6[cH]7[cH]82)[c]3([cH]9[cH]4%10)C(=O)N(C)C)cc(Br)c1
• Title of publication: Achiral CpxIr(III)/Chiral Carboxylic Acid Catalyzed Enantioselective C‒H Amidation of Ferrocenes under Mild Conditions
• Authors of publication: Liu, Lei; Song, Hong; Liu, Yan-Hua; Wu, Le-Song; Shi, Bing-Feng
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 7117 - 7122
• a: 10.5631 ± 0.0003 Å
• b: 10.5631 ± 0.0003 Å
• c: 34.9612 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3900.9 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No