Information card for entry 4125594

Structure parameters

• Formula: C39 H57 F3 Fe N O3 P3 S Si
• Calculated formula: C39 H57 F3 Fe N O3 P3 S Si
• SMILES: [Fe]123([P](C(C)C)(c4ccccc4[Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)C(C)C)C#[N]C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early Intermediates of Fe-N2 and Fe-CN Reductions.
• Authors of publication: Rittle, Jonathan; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3161 - 3170
• a: 15.0339 ± 0.0009 Å
• b: 12.9751 ± 0.0007 Å
• c: 21.9518 ± 0.0013 Å
• α: 90°
• β: 93.558 ± 0.004°
• γ: 90°
• Cell volume: 4273.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No