Information card for entry 4128993

Structure parameters

• Chemical name: SiP3FeCCH3OTf
• Formula: C39 H57 F3 Fe O3 P3 S Si
• Calculated formula: C39 H57 F3 Fe O3 P3 S Si
• 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: 13.173 ± 0.005 Å
• b: 15.284 ± 0.006 Å
• c: 20.312 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4090 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No