Information card for entry 1543445

Structure parameters

• Common name: holkg01
• Formula: C48 H66 Fe2 N4 O3
• Calculated formula: C48 H66 Fe2 N4 O3
• SMILES: [Fe]12(N(c3c(cccc3C)C)C(=C(C(=[N]2c2c(cccc2C)C)C)C)C)[OH][Fe]2([OH]1)[N](c1c(cccc1C)C)=C(C)C(=C(N2c1c(cccc1C)C)C)C.O(CC)CC
• 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: 12.7872 ± 0.0008 Å
• b: 12.8768 ± 0.0008 Å
• c: 14.4731 ± 0.0009 Å
• α: 77.782 ± 0.001°
• β: 84.648 ± 0.001°
• γ: 82.055 ± 0.001°
• Cell volume: 2301.7 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No