Information card for entry 4122632

Structure parameters

• Formula: C70 H120.99 Fe2 N4 Na O10.5 P4 Si2
• Calculated formula: C69.996 H120.99 Fe2 N4 Na O10.499 P4 Si2
• Title of publication: A 10(6)-Fold Enhancement in N2-Binding Affinity of an Fe2(μ-H)2 Core upon Reduction to a Mixed-Valence Fe(II)Fe(I) State.
• Authors of publication: Rittle, Jonathan; McCrory, Charles C. L.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13853 - 13862
• a: 14.5593 ± 0.001 Å
• b: 14.5601 ± 0.001 Å
• c: 21.2237 ± 0.0014 Å
• α: 94.695 ± 0.002°
• β: 90.478 ± 0.002°
• γ: 119.603 ± 0.002°
• Cell volume: 3892.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No