Information card for entry 4087425

Structure parameters

• Formula: C21 H35 F3 Fe N2 O6 P2 S
• Calculated formula: C21 H35 F3 Fe N2 O6 P2 S
• Title of publication: Chemoselective Hydrogenation and Transfer Hydrogenation of Aldehydes Catalyzed by Iron(II) PONOP Pincer Complexes
• Authors of publication: Mazza, Simona; Scopelliti, Rosario; Hu, Xile
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1538
• a: 12.5538 ± 0.0005 Å
• b: 9.1895 ± 0.0003 Å
• c: 25.0608 ± 0.0011 Å
• α: 90°
• β: 98.165 ± 0.004°
• γ: 90°
• Cell volume: 2861.8 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No