Information card for entry 4122631

Structure parameters

• Formula: C48 H74 Fe2 N2 O P4 Si2
• Calculated formula: C48 H74 Fe2 N2 O P4 Si2
• SMILES: [Fe]12345([Fe]67([H]4)([H]5)[P](c4c([Si]7(O[Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)c1c([P]6(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C)[N]#N
• 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: 13.8412 ± 0.0019 Å
• b: 17.037 ± 0.002 Å
• c: 20.983 ± 0.003 Å
• α: 90°
• β: 98.441 ± 0.007°
• γ: 90°
• Cell volume: 4894.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No