Information card for entry 4345730

Structure parameters

• Formula: C42 H56 Cu2 N4 O25 V6
• Calculated formula: C42 H56 Cu2 N4 O25 V6
• SMILES: c1ccc2c3[n]1[Cu]1([O]=C(C)C=C(O1)C)([OH]C)[n]1cccc(cc2)c31.[O]12345[V]678(=O)O[V]9%101(=O)O[V]14(O6)([O]([V]42(=O)(O[V]3([O]7C)(=O)(O[V]5(O4)([O]8C)([O]%10C)=O)[O]1C)[O]9C)C)=O.c1ccc2c3[n]1[Cu]1([n]4cccc(cc2)c34)([O]=C(C)C=C(O1)C)[OH]C
• 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: 10.8434 ± 0.0018 Å
• b: 11.3914 ± 0.0018 Å
• c: 12.25 ± 0.002 Å
• α: 82.018 ± 0.006°
• β: 81.561 ± 0.006°
• γ: 64.109 ± 0.005°
• Cell volume: 1341.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No