Information card for entry 4085762

Structure parameters

• Common name: Compound 3
• Formula: C37 H46 Fe Si
• Calculated formula: C37 H46 Fe Si
• SMILES: [Fe]1234567([H][SiH](c8c(c9c(cc(cc9C)C)C)cccc8c8c(C)cc(cc8C)C)[CH]3=[CH]6C7)[c]3([c]5([c]2([c]1([c]43C)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: 8.7703 ± 0.0003 Å
• b: 11.2002 ± 0.0003 Å
• c: 17.3519 ± 0.0005 Å
• α: 95.594 ± 0.001°
• β: 104.463 ± 0.001°
• γ: 107.325 ± 0.001°
• Cell volume: 1548.1 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0511
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No