Information card for entry 1564582

Structure parameters

• Formula: C36 H33 Fe N6 O6
• Calculated formula: C36 H33 Fe N6 O6
• SMILES: [Fe]123([O]=C(c4c(O1)n(nc4C)c1ccccc1)C)([O]=C(c1c(O2)n(nc1C)c1ccccc1)C)[O]=C(c1c(O3)n(nc1C)c1ccccc1)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: 9.263 ± 0.0003 Å
• b: 18.2874 ± 0.0006 Å
• c: 20.6851 ± 0.0007 Å
• α: 71.394 ± 0.003°
• β: 85.959 ± 0.003°
• γ: 83.585 ± 0.003°
• Cell volume: 3297.8 ± 0.2 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: 0.0723
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No