Information card for entry 1563751

Structure parameters

• Common name: diiron(II) helicate of ditopic 2-imidazole-triazole ligand
• Chemical name: Iron(II) helicate of 1,3-bis(5-(1H-imidazol-2-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
• Formula: C76 H90 B4 F16 Fe2 N32
• Calculated formula: C76 H90 B4 F16 Fe2 N32
• Title of publication: Correlations between ligand field ΔO, spin crossover T1/2 and redox potential Epa in a family of five dinuclear helicates
• Authors of publication: Singh, Sandhya; Brooker, Sally
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.5969 ± 0.0003 Å
• b: 18.8022 ± 0.0003 Å
• c: 19.7107 ± 0.0003 Å
• α: 84.573 ± 0.002°
• β: 81.247 ± 0.002°
• γ: 89.6 ± 0.002°
• Cell volume: 5322.56 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No