Information card for entry 1576580

Structure parameters

• Formula: C73 H92 Fe2 N6 O2.5 P
• Calculated formula: C73 H92 Fe2 N6 O2.5 P
• Title of publication: Direct metathesis of carbon–carbon σ-bonds at a versatile macrocycle-supported diiron platform
• Authors of publication: Liu, Tianchang; Gonder, Jared E.; Murphy, Ryan P.; Bacon, Alexandra M.; Gau, Michael R.; Tomson, Neil C.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 10.3808 ± 0.0004 Å
• b: 21.0758 ± 0.0007 Å
• c: 30.3435 ± 0.001 Å
• α: 90°
• β: 97.414 ± 0.003°
• γ: 90°
• Cell volume: 6583.2 ± 0.4 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: 0.0753
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No