Information card for entry 4134998

Structure parameters

• Formula: C55 H78 Br2 Fe2 P6
• Calculated formula: C55 H78 Br2 Fe2 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: 31.847 ± 0.01 Å
• b: 11.095 ± 0.002 Å
• c: 16.608 ± 0.004 Å
• α: 90°
• β: 93.41 ± 0.015°
• γ: 90°
• Cell volume: 5858 ± 3 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.2344
• Residual factor for significantly intense reflections: 0.1879
• Weighted residual factors for significantly intense reflections: 0.3848
• Weighted residual factors for all reflections included in the refinement: 0.4118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No