Information card for entry 1563756

Structure parameters

• Common name: dinickel(II) helicate of ditopic 2-imidazole-triazole ligand
• Chemical name: nickel(II) helicate of 1,3-bis(5-(1H-imidazol-2-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
• Formula: C74 H87 B2 F8 N31 Ni2
• Calculated formula: C74 H87 B2 F8 N31 Ni2
• 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: 14.3289 ± 0.0004 Å
• b: 22.2707 ± 0.0006 Å
• c: 35.2655 ± 0.0011 Å
• α: 90°
• β: 96.353 ± 0.003°
• γ: 90°
• Cell volume: 11184.6 ± 0.6 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.1241
• Weighted residual factors for significantly intense reflections: 0.3255
• Weighted residual factors for all reflections included in the refinement: 0.3406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No