Information card for entry 4130000

Structure parameters

• Formula: C57 H56 Cl6 F6 Fe2 N5
• Calculated formula: C57 H56 Cl6 F6 Fe2 N5
• Title of publication: Characterization of Iron-Imido Species Relevant for N-Group Transfer Chemistry.
• Authors of publication: Iovan, Diana A.; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1983 - 1993
• a: 12.748 ± 0.0009 Å
• b: 13.0508 ± 0.0009 Å
• c: 19.9343 ± 0.0013 Å
• α: 96.724 ± 0.0013°
• β: 96.731 ± 0.0013°
• γ: 113.915 ± 0.0012°
• Cell volume: 2961 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No