Information card for entry 1543443

Structure parameters

• Common name: spider-14106
• Formula: C71 H95 Fe3 N8
• Calculated formula: C71 H95 Fe3 N8
• SMILES: N1([Fe]23([NH2][Fe]413[N](=C(C)C(=C(N4c1c(cccc1C)C)C)C)c1c(cccc1C)C)N(C(=C(C(=[N]2c1c(cccc1C)C)C)C)C)c1c(cccc1C)C)[Fe]1N(C(=C(C(=[N]1c1c(cccc1C)C)C)C)C)c1c(cccc1C)C.CCCCC
• 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: 26.1506 ± 0.0018 Å
• b: 12.4838 ± 0.0002 Å
• c: 39.818 ± 0.004 Å
• α: 90°
• β: 90.725 ± 0.009°
• γ: 90°
• Cell volume: 12997.9 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No