Information card for entry 1563757

Structure parameters

• Common name: diiron(II) helicate of ditopic oxazole-triazole ligand
• Chemical name: Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(oxazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene
• Formula: C84 H96 B4 F16 Fe2 N30 O6
• Calculated formula: C84 H96 B4 F16 Fe2 N30 O6
• 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: 14.0743 ± 0.0003 Å
• b: 15.1211 ± 0.0006 Å
• c: 27.228 ± 0.0008 Å
• α: 105.634 ± 0.003°
• β: 91.62 ± 0.002°
• γ: 96.749 ± 0.003°
• Cell volume: 5530.7 ± 0.3 ų
• Cell temperature: 100 ± 5 K
• Ambient diffraction temperature: 100 ± 5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2333
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No