Information card for entry 4124949

Structure parameters

• Formula: C40 H63 Fe K N2 O P3 Si
• Calculated formula: C40 H63 Fe K N2 O 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: 10.364 ± 0.0004 Å
• b: 10.9643 ± 0.0004 Å
• c: 18.9571 ± 0.0008 Å
• α: 88.362 ± 0.002°
• β: 84.43 ± 0.002°
• γ: 83.401 ± 0.002°
• Cell volume: 2129.46 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0841
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No