Information card for entry 4135003

Structure parameters

• Formula: C55 H77 Cl Fe2 N2 P6
• Calculated formula: C55 H77 Cl Fe2 N2 P6
• SMILES: [Fe]123([P](c4cccc([P]56[Fe]([P](C(C)C)(C(C)C)c7c5cccc7)([P](c5ccccc65)(C(C)C)C(C)C)Cl)c4C3)(c3ccccc3[P]1(C(C)C)C(C)C)c1ccccc1[P]2(C(C)C)C(C)C)[N]#N
• 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: 30.198 ± 0.015 Å
• b: 24.87 ± 0.008 Å
• c: 20.882 ± 0.013 Å
• α: 90°
• β: 112.32 ± 0.03°
• γ: 90°
• Cell volume: 14508 ± 13 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• 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: 0.2311
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No