Information card for entry 4134760

Structure parameters

• Formula: C45 H81 Fe2 N8 O P2
• Calculated formula: C45 H81 Fe2 N8 O P2
• Title of publication: Mimicking the Constrained Geometry of a Nitrogen-Fixation Intermediate.
• Authors of publication: Liu, Tianchang; Gau, Michael R.; Tomson, Neil C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.8631 ± 0.0006 Å
• b: 13.0959 ± 0.0008 Å
• c: 20.1607 ± 0.0012 Å
• α: 91.874 ± 0.002°
• β: 92.34 ± 0.002°
• γ: 106.816 ± 0.002°
• Cell volume: 2487.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0603
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No