Information card for entry 7160845

Structure parameters

• Formula: C27 H21 Fe N O3
• Calculated formula: C27 H21 Fe N O3
• Title of publication: Construction of Planar Chiral Ferrocenes Diketone Derivativies via Cascade Pd-Catalyzed Asymmetric C-H Arylation/α-Arylation Reaction
• Authors of publication: Liu, Junpeng; Gao, Congyu; Hu, Jianfeng; Zhang, Wen-Xiong; Yang, Yong; Zhang, Hao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 14.2329 ± 0.001 Å
• b: 13.9649 ± 0.0012 Å
• c: 11.1832 ± 0.0008 Å
• α: 90°
• β: 104.664 ± 0.005°
• γ: 90°
• Cell volume: 2150.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No