Information card for entry 7130873

Structure parameters

• Chemical name: 040(1.230)
• Formula: C60 H54 Cl2 Fe N16 O8
• Calculated formula: C60 H54 Cl1.9999 Fe N16 O8.002
• Title of publication: Synthesis and characterisation of an integratively self-sorted [Fe4L6]8+ tetrahedron
• Authors of publication: Taylor, Lauren L. K.; Andrews, Rebecca; Sung, April C. Y.; Vitorica-Yrezabal, Iñigo J.; Riddell, Imogen A.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.7047 ± 0.0002 Å
• b: 14.7047 ± 0.0002 Å
• c: 99.8911 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18705.5 ± 0.4 ų
• Cell temperature: 99.96 ± 0.1 K
• Ambient diffraction temperature: 99.96 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.3256
• Weighted residual factors for all reflections included in the refinement: 0.3372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.611
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No