Information card for entry 4124951

Structure parameters

• Formula: C45.5 H67.35 F3 Fe N2 O5 P3 S Si
• Calculated formula: C45.5 H67.352 F3 Fe N2 O5 P3 S 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: 27.371 ± 0.003 Å
• b: 12.5437 ± 0.0011 Å
• c: 31.967 ± 0.003 Å
• α: 90°
• β: 108.726 ± 0.003°
• γ: 90°
• Cell volume: 10394.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No