Information card for entry 1564581

Structure parameters

• Formula: C26 H30 N4 Ni O6
• Calculated formula: C26 H30 N4 Ni O6
• SMILES: C1(c2c(nn(c2O[Ni]2([O]=1)([O]=C(c1c(nn(c1O2)c1ccccc1)C)C)([OH]C)[OH]C)c1ccccc1)C)C
• Title of publication: Synthesis and characterization of a series of acylpyrazolone transition metal complexes: Crystal structures and catalytic performance in the epoxidation of cyclooctene
• Authors of publication: Hasanzadeh Esfahani, Maryam; Behzad, Mahdi; Dusek, Michal; Kucerakova, Monika
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 508
• Pages of publication: 119637
• a: 16.1377 ± 0.0005 Å
• b: 8.759 ± 0.0002 Å
• c: 19.1441 ± 0.0006 Å
• α: 90°
• β: 110.237 ± 0.003°
• γ: 90°
• Cell volume: 2538.98 ± 0.14 ų
• Cell temperature: 122.1 ± 0.3 K
• Ambient diffraction temperature: 122.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for significantly intense reflections: 1.65
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No