Information card for entry 1543446

Structure parameters

• Common name: mini-14047
• Formula: C60 H64 Fe2 N4
• Calculated formula: C60 H64 Fe2 N4
• SMILES: [Fe]123([N](c4c(cccc4C)C)=C(C)C(=C(N1c1c(C)cccc1C)C)C)[C]1[Fe]4([N](c5c(cccc5C)C)=C(C)C(=C(N4c4c(cccc4C)C)C)C)([C]#1c1ccccc1)[C]2#[C]3c1ccccc1
• 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: 10.8292 ± 0.0017 Å
• b: 12.1016 ± 0.0019 Å
• c: 12.4355 ± 0.0019 Å
• α: 104.019 ± 0.007°
• β: 113.332 ± 0.008°
• γ: 108.094 ± 0.008°
• Cell volume: 1291.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No