Information card for entry 1567463

Structure parameters

• Formula: C17 H38 Fe O P4
• Calculated formula: C17 H38 Fe O P4
• Title of publication: Iron-catalysed Alkene and Heteroarene H/D Exchange by Reversible Protonation of Iron-hydride Intermediates
• Authors of publication: Britton, Luke; Docherty, Jamie; Sklyaruk, Jan; Cooney, Jessica; Nichol, Gary Stephen; Dominey, Andrew; Thomas, Stephen P.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.9533 ± 0.0002 Å
• b: 10.1488 ± 0.0003 Å
• c: 13.3681 ± 0.0004 Å
• α: 90.181 ± 0.002°
• β: 106.444 ± 0.003°
• γ: 106.68 ± 0.002°
• Cell volume: 1111.27 ± 0.06 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No