Information card for entry 1543447

Structure parameters

• Common name: spider-14140
• Formula: C31 H34 Fe N2
• Calculated formula: C31 H34 Fe N2
• SMILES: [Fe]12345(N(c6c(cccc6C)C)C(=C(C(=[N]1c1c(cccc1C)C)C)C)C)[c]16[c]5([cH]4[cH]3[cH]21)cccc6
• 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: 8.1716 ± 0.0002 Å
• b: 18.2611 ± 0.0003 Å
• c: 17.0223 ± 0.0012 Å
• α: 90°
• β: 99.181 ± 0.007°
• γ: 90°
• Cell volume: 2507.6 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No