Information card for entry 4128990

Structure parameters

• Chemical name: SiP3FeCCH
• Formula: C38 H55 Fe P3 Si
• Calculated formula: C38 H55 Fe 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#C
• Title of publication: Mononuclear Fe(I) and Fe(II) Acetylene Adducts and Their Reductive Protonation to Terminal Fe(IV) and Fe(V) Carbynes.
• Authors of publication: Citek, Cooper; Oyala, Paul H.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15211 - 15221
• a: 13.2918 ± 0.0015 Å
• b: 16.122 ± 0.003 Å
• c: 17.053 ± 0.003 Å
• α: 90°
• β: 93.901 ± 0.005°
• γ: 90°
• Cell volume: 3645.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0524
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No