Information card for entry 4513939

Structure parameters

• Common name: [Fe(MeCN)2(1b)](BF4)2 (8b)
• Formula: C39 H46 B2 F8 Fe N4 P2
• Calculated formula: C39 H46 B2 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: 10.9646 ± 0.0006 Å
• b: 16.3287 ± 0.0009 Å
• c: 11.9006 ± 0.0007 Å
• α: 90°
• β: 110.493 ± 0.002°
• γ: 90°
• Cell volume: 1995.8 ± 0.2 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No