Information card for entry 4085759

Structure parameters

• Common name: Compound 2
• Formula: C31 H44 Fe Si
• Calculated formula: C31 H44 Fe Si
• SMILES: [Fe]1234567([H][Si]([C]81C(=CC(=C[C]2=8C3)C)C)(c1c(cc(cc1C)C)C)CCC)[c]1([c]5([c]6([c]4([c]71C)C)C)C)C
• Title of publication: Silane‒Allyl Coupling Reactions of Cp*(iPr2MeP)Fe(η3-C3H5) and Synthetic Access to the Hydrido‒Dinitrogen Complex Cp*(iPr2MeP)FeH(N2)
• Authors of publication: Smith, Patrick W.; Tilley, T. Don
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2134
• a: 8.3942 ± 0.0006 Å
• b: 9.3342 ± 0.0007 Å
• c: 18.0496 ± 0.0013 Å
• α: 93.88 ± 0.001°
• β: 93.451 ± 0.001°
• γ: 107.796 ± 0.001°
• Cell volume: 1338.61 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No