Information card for entry 1543442

Structure parameters

• Common name: 007-14177
• Formula: C69 H89 Fe3 N8
• Calculated formula: C69 H89 Fe3 N8
• Title of publication: Stepwise N‒H bond formation from N2-derived iron nitride, imide and amide intermediates to ammonia
• Authors of publication: MacLeod, K. Cory; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5736
• a: 25.7232 ± 0.0018 Å
• b: 12.6083 ± 0.0004 Å
• c: 38.521 ± 0.004 Å
• α: 90°
• β: 92.547 ± 0.009°
• γ: 90°
• Cell volume: 12481 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No