Information card for entry 1564579

Structure parameters

• Formula: C30 H36 Mn N6 O6
• Calculated formula: C30 H36 Mn N6 O6
• SMILES: c12c(C)nn(c1O[Mn]1([O]=CN(C)C)([O]=C2C)([O]=C(c2c(C)nn(c2O1)c1ccccc1)C)[O]=CN(C)C)c1ccccc1
• 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: 8.7828 ± 0.0003 Å
• b: 17.1305 ± 0.0006 Å
• c: 9.9907 ± 0.0003 Å
• α: 90°
• β: 102.028 ± 0.003°
• γ: 90°
• Cell volume: 1470.14 ± 0.09 ų
• Cell temperature: 119.96 ± 0.13 K
• Ambient diffraction temperature: 119.96 K
• Number of distinct elements: 5
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No