Information card for entry 4514365

Structure parameters

• Formula: C21 H40 F6 Fe Li N O8 P2 S2
• Calculated formula: C21 H40 F6 Fe Li N O8 P2 S2
• Title of publication: Selective Iron-Catalyzed N-Formylation of Amines using Dihydrogen and Carbon Dioxide
• Authors of publication: Jayarathne, Upul; Hazari, Nilay; Bernskoetter, Wesley H.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1338
• a: 8.6289 ± 0.0006 Å
• b: 29.4056 ± 0.0019 Å
• c: 13.2362 ± 0.0011 Å
• α: 90°
• β: 108.974 ± 0.002°
• γ: 90°
• Cell volume: 3176 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No