Information card for entry 4135002

Structure parameters

• Formula: C55 H78 Fe2 N4 P6
• Calculated formula: C55 H78 Fe2 N4 P6
• SMILES: [FeH2]12([P](c3c([P]2(c2c4c([P]56[Fe]([P](c7c5cccc7)(C(C)C)C(C)C)([P](C(C)C)(c5c6cccc5)C(C)C)([N]#N)=C4)ccc2)c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(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: 18.123 ± 0.003 Å
• b: 17.599 ± 0.003 Å
• c: 18.209 ± 0.002 Å
• α: 90°
• β: 108.13 ± 0.01°
• γ: 90°
• Cell volume: 5519.4 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No