Information card for entry 1567462

Structure parameters

• Formula: C20 H42 Fe N4 O2 P4
• Calculated formula: C20 H42 Fe N4 O2 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: 10.4604 ± 0.0006 Å
• b: 17.5579 ± 0.0011 Å
• c: 14.6107 ± 0.0009 Å
• α: 90°
• β: 91.861 ± 0.002°
• γ: 90°
• Cell volume: 2682 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No