Information card for entry 4345878

Structure parameters

• Formula: C36 H54 Cu2 N6 O25 V6
• Calculated formula: C36 H54 Cu2 N6 O25 V6
• SMILES: c1cccc2Nc3cccc[n]3[Cu]3([n]12)(OC(=CC(=[O]3)C)C)[OH2].O=[V]1234[O](C)[V]567([O]89%102[V]2%11(=O)([O]([V]8(O1)(=O)([O]6C)O[V]%10([O]2C)(O4)([O]([V]9([O]3C)(O%11)(=O)O7)C)=O)C)O5)=O.c1cccc2[n]1[Cu]1([n]3c(N2)cccc3)(OC(=CC(=[O]1)C)C)[OH2]
• Title of publication: Controllable Synthesis of Lindqvist Alkoxopolyoxovanadate Clusters as Heterogeneous Catalysts for Sulfoxidation of Sulfides.
• Authors of publication: Li, Ji-Kun; Dong, Jing; Wei, Chuan-Ping; Yang, Song; Chi, Ying-Nan; Xu, Yan-Qing; Hu, Chang-Wen
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5748 - 5756
• a: 9.831 ± 0.003 Å
• b: 12.003 ± 0.004 Å
• c: 13.179 ± 0.004 Å
• α: 74.939 ± 0.006°
• β: 70.669 ± 0.006°
• γ: 68.287 ± 0.006°
• Cell volume: 1346.5 ± 0.7 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: 0.11
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No