Information card for entry 4332927

Structure parameters

• Chemical name: nBu~4~N[p-tert-butyl-calix[4]arene tetrahydroxylato oxovanadate(V)]
• Formula: C61 H90 Cl2 N O5 V
• Calculated formula: C61 H90 Cl2 N O5 V
• SMILES: c12c3cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc4c1O[V]1(=O)(O2)Oc2c(C4)cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O1)C3.C(CCC)[N+](CCCC)(CCCC)CCCC.C(Cl)Cl
• 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: 19.398 ± 0.003 Å
• b: 13.05 ± 0.002 Å
• c: 23.944 ± 0.004 Å
• α: 90°
• β: 100.25 ± 0.02°
• γ: 90°
• Cell volume: 5964.5 ± 1.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1891
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No