Information card for entry 4125597

Structure parameters

• Formula: C38 H57 Fe N P3 Si
• Calculated formula: C38 H57 Fe N P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C)C#[N]C
• 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: 10.53 ± 0.002 Å
• b: 10.877 ± 0.002 Å
• c: 18.902 ± 0.004 Å
• α: 74.62 ± 0.03°
• β: 88.11 ± 0.03°
• γ: 61.95 ± 0.03°
• Cell volume: 1831.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No