Information card for entry 1573468

Structure parameters

• Formula: C27 H22 F3 Fe N O2 S
• Calculated formula: C27 H22 F3 Fe N O2 S
• SMILES: [Fe]12345678([c]9%10C(=C(c%11ccccc%11)c%11ccccc%11)CN(S(=O)(=O)C(F)(F)F)C[c]19[cH]4[cH]3[cH]2%10)[cH]1[cH]5[cH]7[cH]6[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: 9.5665 ± 0.0014 Å
• b: 9.829 ± 0.0017 Å
• c: 25.415 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2389.8 ± 0.7 ų
• Cell temperature: 303 K
• Ambient diffraction temperature: 303 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No