Information card for entry 4064042

Structure parameters

• Formula: C23 H26 Fe O5 Si
• Calculated formula: C23 H26 Fe O5 Si
• SMILES: [Fe]1234([C]5(c6ccccc6)=[C]61C(C)OC[C]26=[C]3([C]45=O)[Si](C)(C)C(C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: (Cyclopentadienone)iron Shvo Complexes: Synthesis and Applications to Hydrogen Transfer Reactions
• Authors of publication: Johnson, Tarn C.; Clarkson, Guy J.; Wills, Martin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1859
• a: 23.8945 ± 0.0007 Å
• b: 7.1593 ± 0.0002 Å
• c: 27.4516 ± 0.0008 Å
• α: 90°
• β: 106.38 ± 0.003°
• γ: 90°
• Cell volume: 4505.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No