Information card for entry 4132065

Structure parameters

• Formula: C32 H57 Fe N2 P Si
• Calculated formula: C32 H57 Fe N2 P Si
• SMILES: [Fe]1234([P](C(C)C)(C)C(C)C)([SiH2]c5c(cc(cc5C(C)C)C(C)C)C(C)C)([N]#N)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Base-Free Iron Hydrosilylene Complexes via an α-Hydride Migration that Induces Spin Pairing.
• Authors of publication: Smith, Patrick W.; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 11
• Pages of publication: 3880 - 3883
• a: 15.6114 ± 0.0011 Å
• b: 26.303 ± 0.002 Å
• c: 16.3706 ± 0.0012 Å
• α: 90°
• β: 90.023 ± 0.001°
• γ: 90°
• Cell volume: 6722.2 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No