Information card for entry 4517602

Structure parameters

• Formula: C74 H30 F16 Fe2 N8 O
• Calculated formula: C74 H30 F16 Fe2 N8 O
• SMILES: c12c(c(c3=C(c4c(c(c5C(=c6c(c(c7C(=c8c(c(c1[n]8[Fe]([n]23)(n45)([n]67)O[Fe]123[n]4c5c(c(c4=C(c4c(c(c(C(=c6c(c(c(C(=c7c(c(c5[n]37)F)F)c3ccccc3)[n]26)F)F)c2ccccc2)n14)F)F)c1ccccc1)F)F)F)F)c1ccccc1)F)F)c1ccccc1)F)F)c1ccccc1)F)F
• Title of publication: Molecular Structure of Copper and μ-Oxodiiron Octafluorocorrole Derivatives: Insights into Ligand Noninnocence
• Authors of publication: Thomas, Kolle E.; Settineri, Nicholas S.; Teat, Simon J.; Steene, Erik; Ghosh, Abhik
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 20.065 ± 0.003 Å
• b: 21.913 ± 0.003 Å
• c: 16.255 ± 0.003 Å
• α: 90°
• β: 98.773 ± 0.005°
• γ: 90°
• Cell volume: 7063.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No