Information card for entry 1563759

Structure parameters

• Common name: diiron(II) helicate of ditopic 4-imidazole-triazole ligand
• Chemical name: Iron(II) helicate of 1,3-Bis(5-(1H-imidazol-4-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
• Formula: C72 H84 B4 F16 Fe2 N30
• Calculated formula: C72 H84 B4 F16 Fe2 N30
• 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: 20.0164 ± 0.0007 Å
• b: 30.0399 ± 0.0005 Å
• c: 36.915 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22196.6 ± 1.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No