Information card for entry 7028878

Structure parameters

• Chemical name: 25,27-bis-{2,2'-[(1R,2R)-(1,2-diphenyl)-1,2-ethanediyl-bis-[nitrilomethyl- (2-hydroxy-3,1-phenylene)-oxy]]-ethoxy-N,N',O,O'}-26,28-bis-propyloxy- calix[4]arene-1,3-alternated-aqua-dioxo-uranium acetonitrile solvate
• Formula: C70 H70 N4 O11 U
• Calculated formula: C70 H70 N4 O11 U
• SMILES: [C@H]1([C@@H](c2ccccc2)[N]2=Cc3cccc4c3O[U]32([N]1=Cc1cccc(c1O3)OCCOc1c2Cc3cccc(Cc5c(c(ccc5)Cc5cccc(Cc1ccc2)c5OCCC)OCCO4)c3OCCC)(=O)(=O)[OH2])c1ccccc1.N#CC.N#CC
• Title of publication: Novel chiral (salen)Mn(III) complexes containing a calix[4]arene unit in 1,3-alternate conformation as catalysts for enantioselective epoxidation reactions of (Z)-aryl alkenes.
• Authors of publication: Bonaccorso, Carmela; Brancatelli, Giovanna; Ballistreri, Francesco P.; Geremia, Silvano; Pappalardo, Andrea; Tomaselli, Gaetano A.; Toscano, Rosa M.; Sciotto, Domenico
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 2183 - 2193
• a: 10.36 ± 0.01 Å
• b: 16.91 ± 0.01 Å
• c: 17.93 ± 0.01 Å
• α: 90°
• β: 103.68 ± 0.02°
• γ: 90°
• Cell volume: 3052 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No