Information card for entry 1563758

Structure parameters

• Common name: dinickel(II) helicate of ditopic 4-imidazole-triazole ligand
• Chemical name: nickel(II) helicate of 1,3-Bis(5-(1H-imidazol-4-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
• Formula: C80 H96 B4 F16 N34 Ni2
• Calculated formula: C80 H96 B4 F16 N34 Ni2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1[n]2c(c[nH]1)c1[n]3nc(n1CC(C)C)c1cccc(c1)c1n[n]4c(n1CC(C)C)c1[n](c[nH]c1)[Ni]1564[n]4c[nH]cc4c4[n]1nc(n4CC(C)C)c1cccc(c1)c1n[n]4[Ni]723([n]2c[nH]cc2c2[n]7nc(c3cccc(c3)c3n[n]6c(c6c[nH]c[n]56)n3CC(C)C)n2CC(C)C)[n]2c(c4n1CC(C)C)c[nH]c2.C(#N)C.C(#N)C.[B](F)(F)(F)[F-].C(#N)C.C(#N)C
• 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: 19.9782 ± 0.0004 Å
• b: 29.8827 ± 0.0005 Å
• c: 37.7594 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22542.5 ± 0.8 ų
• Cell temperature: 100.02 ± 0.13 K
• Ambient diffraction temperature: 100.02 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No