Information card for entry 4124953

Structure parameters

• Formula: C38 H60 Fe N2 P3 Si
• Calculated formula: C38 H60 Fe N2 P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C)=NN(C)C
• 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: 10.3195 ± 0.0009 Å
• b: 10.8239 ± 0.001 Å
• c: 19.347 ± 0.0017 Å
• α: 78.665 ± 0.005°
• β: 78.078 ± 0.005°
• γ: 62.522 ± 0.004°
• Cell volume: 1863.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No