Information card for entry 4135001

Structure parameters

• Formula: C60 H92 Fe2 N2 P6
• Calculated formula: C60 H92 Fe2 N2 P6
• Title of publication: Activation of an Open Shell, Carbyne-Bridged Diiron Complex Toward Binding of Dinitrogen.
• Authors of publication: Arnett, Charles H.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 21.364 ± 0.007 Å
• b: 18.351 ± 0.004 Å
• c: 29.604 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11606 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No