Information card for entry 4342332

Structure parameters

• Formula: C38 H56 N6 O23 Pd2 V6
• Calculated formula: C38 H56 N6 O23 Pd2 V6
• SMILES: c1cccc2[n]1[Pd]1([n]3c(N2)cccc3)OC(=CC(=[O]1)C)C.O=[V]1234[O](C)[V]567(O[V]89%10(=O)[O](C)[V]%11%12(O2)(=O)[O]359([V]([O]1C)(O%11)([O]7C)(=O)[O]%10C)[V]([O]8C)(O6)([O]%12C)(=O)[O]4C)=O.c1cccc2Nc3[n](cccc3)[Pd]3([n]12)OC(=CC(=[O]3)C)C
• Title of publication: Four alkoxohexavanadate-based pd-polyoxovanadates as robust heterogeneous catalysts for oxidation of benzyl-alkanes.
• Authors of publication: Li, Ji-Kun; Huang, Xian-Qiang; Yang, Song; Ma, Hong-Wei; Chi, Ying-Nan; Hu, Chang-Wen
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1454 - 1461
• a: 10.686 ± 0.004 Å
• b: 10.79 ± 0.004 Å
• c: 12.571 ± 0.005 Å
• α: 89.876 ± 0.007°
• β: 75.108 ± 0.006°
• γ: 85.398 ± 0.007°
• Cell volume: 1396 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.2679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No