Information card for entry 1576989

Structure parameters

• Formula: C70 H94 Cs2 Fe2 N4
• Calculated formula: C70 H94 Cs2 Fe2 N4
• Title of publication: Alkali Metal Cation Effects for Rapid C–H Activation by Iron(0) Complexes
• Authors of publication: Hidalgo, Nereida; Southwell, Kendal W.; Donnelly, Ryan; Mercado, Brandon Q.; Krajewski, Sebastian M.; Wang, Xiaoping; Holland, Patrick L.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 11.5913 ± 0.0001 Å
• b: 18.9089 ± 0.0001 Å
• c: 15.3226 ± 0.0001 Å
• α: 90°
• β: 98.04 ± 0.001°
• γ: 90°
• Cell volume: 3325.38 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.125
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No