Information card for entry 4131255

Structure parameters

• Formula: C76 H66 B2 F40 Fe N2 P4
• Calculated formula: C75.9999 H65.9995 B2 F40 Fe N2 P4
• Title of publication: Testing the Push-Pull Hypothesis: Lewis Acid Augmented N₂ Activation at Iron.
• Authors of publication: Geri, Jacob B.; Shanahan, James P.; Szymczak, Nathaniel K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 16
• Pages of publication: 5952 - 5956
• a: 24.2958 ± 0.00009 Å
• b: 12.25554 ± 0.00004 Å
• c: 27.26129 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8117.27 ± 0.05 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 80 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No