Information card for entry 1566011

Structure parameters

• Formula: C16 H13 Br Cl2 Mo N2 O5
• Calculated formula: C16 H13 Br Cl2 Mo N2 O5
• SMILES: [Mo]12([N](N=C(O2)c2ccc(Br)cc2)=Cc2c(O1)c(cc(c2)Cl)Cl)(=O)(=O)[OH]CC
• Title of publication: Styrene selective oxidation to benzaldehyde catalyzed by acylhydrazone Mo complexes: Reaction parameter effects and kinetics
• Authors of publication: Yang, Shuang; Li, Gong; Yang, Yujie; Zhu, Mengdi; Fu, Yuejiao; Xing, Na; Shi, Lei
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2022
• Journal volume: 529
• Pages of publication: 120643
• a: 13.8585 ± 0.0012 Å
• b: 8.0415 ± 0.0008 Å
• c: 17.6091 ± 0.0012 Å
• α: 90°
• β: 92.087 ± 0.001°
• γ: 90°
• Cell volume: 1961.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No