Information card for entry 4135000

Structure parameters

• Formula: C55 H80 Fe2 N4 P6
• Calculated formula: C55 H80 Fe2 N4 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: 32.05 ± 0.02 Å
• b: 11.137 ± 0.011 Å
• c: 16.323 ± 0.012 Å
• α: 90°
• β: 94.19 ± 0.03°
• γ: 90°
• Cell volume: 5811 ± 8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.102
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No