Information card for entry 1573466

Structure parameters

• Formula: C27 H22 F3 Fe N O2 S
• Calculated formula: C27 H22 F3 Fe N O2 S
• 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: 9.5134 ± 0.0015 Å
• b: 9.874 ± 0.0015 Å
• c: 24.656 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2316.1 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.1008
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2625
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No