Information card for entry 4332924

Structure parameters

• Chemical name: Oxo[O-acetyl-p-tert-butyl-calix[4]aren-trihydroxylato]vanadium(V)
• Formula: C46 H55 O6 V
• Calculated formula: C46 H55 O6 V
• SMILES: c1(c2cc(cc1Cc1cc(cc3Cc4c5c(cc(c4)C(C)(C)C)Cc4cc(cc(C2)c4O[V](O5)(Oc13)=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC(=O)C
• Title of publication: Mono- and Dinuclear Oxovanadium(V)calixarene Complexes and Their Activity as Oxidation Catalysts
• Authors of publication: Hoppe, Elke; Limberg, Christian; Ziemer, Burkhard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8308 - 8317
• a: 11.7517 ± 0.0019 Å
• b: 29.076 ± 0.004 Å
• c: 12.5466 ± 0.0017 Å
• α: 90°
• β: 104.937 ± 0.017°
• γ: 90°
• Cell volume: 4142.2 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No