Information card for entry 4088358

Structure parameters

• Formula: C20 H17 Fe N O
• Calculated formula: C20 H17 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]27[c]81C(=O)NC(=C2C)c1ccccc1
• Title of publication: Synthesis of Ferrocene-Based Pyridinones through Rh(III)-Catalyzed Direct C‒H Functionalization Reaction
• Authors of publication: Wang, Shao-Bo; Zheng, Jun; You, Shu-Li
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1420
• a: 12.2332 ± 0.0014 Å
• b: 9.8643 ± 0.0011 Å
• c: 13.7723 ± 0.0016 Å
• α: 90°
• β: 113.591 ± 0.002°
• γ: 90°
• Cell volume: 1523 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No