Information card for entry 4132552

Structure parameters

• Formula: C49 H85 Fe K N6 O8
• Calculated formula: C49 H85 Fe K N6 O8
• SMILES: [N](#[N][K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O](CC)CC)[Fe]1([N]#N)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.CCOCC
• Title of publication: Effects of N₂ Binding Mode on Iron-Based Functionalization of Dinitrogen to Form an Iron(III) Hydrazido Complex.
• Authors of publication: McWilliams, Sean F.; Bill, Eckhard; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Mercado, Brandon Q.; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 27
• Pages of publication: 8586 - 8598
• a: 21.4377 ± 0.0004 Å
• b: 21.1501 ± 0.0004 Å
• c: 26.26 ± 0.0018 Å
• α: 90°
• β: 111.839 ± 0.008°
• γ: 90°
• Cell volume: 11052 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No