Information card for entry 4519329

Structure parameters

• Formula: C22 H19 Fe N O3
• Calculated formula: C22 H19 Fe N O3
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]49C(=O)NC(=C%10C)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)OC
• Title of publication: Rhodium(III)-Catalyzed Enantioselective C–H Activation/Annulation of Ferrocenecarboxamides with Internal Alkynes
• Authors of publication: Wang, Quannan; Nie, Yu-Han; Liu, Chen-Xu; Zhang, Wen-Wen; Wu, Zhi-Jie; Gu, Qing; Zheng, Chao; You, Shu-Li
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 3083 - 3093
• a: 6.7812 ± 0.0001 Å
• b: 22.3955 ± 0.0005 Å
• c: 12.8222 ± 0.0002 Å
• α: 90°
• β: 105.197 ± 0.001°
• γ: 90°
• Cell volume: 1879.19 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No