Information card for entry 4132554

Structure parameters

• Formula: C41 H65 Fe I2 K N2 O6
• Calculated formula: C41 H65 Fe I2 K N2 O6
• 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: 22.9536 ± 0.0016 Å
• b: 12.6698 ± 0.0009 Å
• c: 33.869 ± 0.002 Å
• α: 90°
• β: 106.622 ± 0.002°
• γ: 90°
• Cell volume: 9438.1 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No