Information card for entry 1573467

Structure parameters

• Formula: C22 H20 F3 Fe N O2 S
• Calculated formula: C22 H20 F3 Fe N O2 S
• SMILES: [Fe]12345678([c]9%10[c]1([cH]2[cH]3[cH]49)CN(S(=O)(=O)C(F)(F)F)CC\%10=C(\C)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Substrate NOBINAc ligand affinity for Pd^II-catalyzed enantioselective C-H activation over reactive β-C-H bonds in ferrocenyl amines.
• Authors of publication: Parganiha, Devendra; Thorat, Raviraj Ananda; Dhumale, Ashwini Dilip; Upadhyay, Yagya Dutt; Jha, Raushan Kumar; Raju, Saravanan; Kumar, Sangit
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 700 - 708
• a: 9.65 ± 0.0006 Å
• b: 10.5668 ± 0.0006 Å
• c: 11.6109 ± 0.0008 Å
• α: 89.893 ± 0.002°
• β: 69.144 ± 0.002°
• γ: 67.203 ± 0.002°
• Cell volume: 1007.15 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No