Information card for entry 4513940

Structure parameters

• Common name: [Fe(CNAd)2(1b)](BF4)2, 2 CH2Cl2 (3c)
• Formula: C59 H74 B2 Cl4 F8 Fe N4 P2
• Calculated formula: C59 H70 B2 Cl4 F8 Fe N4 P2
• Title of publication: Iron(II)/(NH)2P2Macrocycles: Modular, Highly Enantioselective Transfer Hydrogenation Catalysts
• Authors of publication: Bigler, Raphael; Huber, Raffael; Stöckli, Marco; Mezzetti, Antonio
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6455
• a: 10.4939 ± 0.001 Å
• b: 10.7859 ± 0.001 Å
• c: 13.5065 ± 0.0013 Å
• α: 101.154 ± 0.003°
• β: 92.256 ± 0.003°
• γ: 102.353 ± 0.003°
• Cell volume: 1459.9 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No