Information card for entry 1576581

Structure parameters

• Formula: C114 H108 B F24 Fe2 N6 O1.5 P2
• Calculated formula: C114 H108 B F24 Fe2 N6 O1.5 P2
• 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: 14.0957 ± 0.0001 Å
• b: 20.1889 ± 0.0002 Å
• c: 21.1235 ± 0.0002 Å
• α: 66.976 ± 0.001°
• β: 76.184 ± 0.001°
• γ: 76.686 ± 0.001°
• Cell volume: 5308.95 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No