Information card for entry 7133959

Structure parameters

• Formula: C55 H78 B Cl4 F6 Fe N6 P3
• Calculated formula: C55 H78 B Cl4 F6 Fe N6 P3
• Title of publication: Synthesis of heteroleptic bis-phosphine bis-NHC iron (0) complexes: a strategy to enhance small molecule activation
• Authors of publication: Andre, Christian M.; Szymczak, Nathaniel K.
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 12.7534 ± 0.0004 Å
• b: 13.1143 ± 0.0005 Å
• c: 20.0807 ± 0.0006 Å
• α: 76.017 ± 0.003°
• β: 74.96 ± 0.003°
• γ: 70.874 ± 0.003°
• Cell volume: 3018.97 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No