Information card for entry 7054619

Structure parameters

• Formula: C24 H26 Mo N6 O7 S
• Calculated formula: C24 H26 Mo N6 O7 S
• SMILES: [Mo]12([OH]C)(=O)(=O)OC(c3cnccc3)=N[N]1=Cc1cc(cc(c1O2)/C=N/NC(=O)c1cccnc1)C.S(=O)(C)C
• Title of publication: Oxidation of secondary alcohols by conventional and microwave-assisted methods using molybdenum complexes of ONO donor ligands
• Authors of publication: Maurya, Mannar R.; Dhaka, Sarita; Avecilla, Fernando
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 2130
• a: 7.3114 ± 0.001 Å
• b: 13.174 ± 0.002 Å
• c: 13.6623 ± 0.0019 Å
• α: 98.512 ± 0.007°
• β: 91.457 ± 0.006°
• γ: 90.513 ± 0.007°
• Cell volume: 1300.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1703
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No