Information card for entry 1563755

Structure parameters

• Common name: diiron(II) helicate of ditopic thiazole-triazole ligand
• Chemical name: Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(thiazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene
• Formula: C72 H74 B4 F16 Fe2 N24 S6
• Calculated formula: C72 H74 B4 F16 Fe2 N24 S6
• 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: 13.1754 ± 0.0004 Å
• b: 25.7678 ± 0.0007 Å
• c: 29.1091 ± 0.0009 Å
• α: 90°
• β: 94.743 ± 0.003°
• γ: 90°
• Cell volume: 9848.7 ± 0.5 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2552
• Weighted residual factors for all reflections included in the refinement: 0.2612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No