Information card for entry 1564580

Structure parameters

• Formula: C24 H22 Cu N4 O4
• Calculated formula: C24 H22 Cu N4 O4
• SMILES: C1(c2c(nn(c2O[Cu]2([O]=1)[O]=C(c1c(nn(c1O2)c1ccccc1)C)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: 6.4811 ± 0.0003 Å
• b: 7.1952 ± 0.0003 Å
• c: 11.4811 ± 0.0009 Å
• α: 93.54 ± 0.005°
• β: 97.432 ± 0.006°
• γ: 96.561 ± 0.004°
• Cell volume: 525.83 ± 0.05 ų
• Cell temperature: 95 ± 0.1 K
• Ambient diffraction temperature: 95 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for significantly intense reflections: 1.39
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No