Information card for entry 4022959

Structure parameters

• Formula: C84 H132 K N4 O25 V5
• Calculated formula: C84 H132 K N4 O25 V5
• SMILES: [K]123([O]=C4O[V]56([N](=Cc7c(O6)c(cc(c7)C(C)(C)C)C(C)(C)C)[C@H]4C(C)(C)C)(=O)[O]4[V]6(=O)([O]([V]784([N](=Cc4c(O7)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H](C(C)(C)C)C(=[O]1)O8)=O)[V]14([N](=Cc7c(O1)c(cc(c7)C(C)(C)C)C(C)(C)C)[C@@H](C(C)(C)C)C(=[O]2)O4)(=O)O6)[O]5[V]12([N](=Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H](C(C)(C)C)C(=[O]3)O2)=O)([OH2])([OH2])[OH2].O
• Title of publication: Asymmetric Aerobic Oxidation of α-Hydroxy Acid Derivatives by C~4~-Symmetric, Vanadate-Centered, Tetrakisvanadyl(V) Clusters Derived from N-Salicylidene-α-aminocarboxylates
• Authors of publication: Chien-Tien Chen; Sampada Bettigeri; Shiue-Shien Weng; Vijay D. Pawar; Ya-Hui Lin; Cheng-Yuan Liu; Way-Zen Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8175 - 8185
• a: 14.294 ± 0.003 Å
• b: 14.681 ± 0.003 Å
• c: 51.888 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10889 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No