Information card for entry 4125598

Structure parameters

• Formula: C70 H69.64 B F24 Fe N P3 Si
• Calculated formula: C70 H69.65 B F24 Fe N P3 Si
• 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: 12.9953 ± 0.0009 Å
• b: 14.3232 ± 0.001 Å
• c: 20.006 ± 0.0013 Å
• α: 88.513 ± 0.002°
• β: 73.783 ± 0.002°
• γ: 87.956 ± 0.003°
• Cell volume: 3572.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0646
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No