Information card for entry 4124950

Structure parameters

• Formula: C76.3 H85 B F24 Fe N2 O2 P3 Si
• Calculated formula: C76.3 H85 B F24 Fe N2 O2 P3 Si
• Title of publication: An Fe-N2 Complex That Generates Hydrazine and Ammonia via Fe═NNH2: Demonstrating a Hybrid Distal-to-Alternating Pathway for N2 Reduction.
• Authors of publication: Rittle, Jonathan; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 4243
• a: 12.9079 ± 0.0007 Å
• b: 16.5462 ± 0.0009 Å
• c: 19.6878 ± 0.0012 Å
• α: 75.755 ± 0.003°
• β: 77.192 ± 0.003°
• γ: 78.758 ± 0.003°
• Cell volume: 3930.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No