Information card for entry 4325946

Structure parameters

• Common name: Compound 4
• Formula: C104 H142 N2 O14 V4
• Calculated formula: C104 H142 N2 O14 V4
• SMILES: O1[V]2(OCCC)(=O)[O]3[V]45(Oc6c7Cc8cc(Cc9c1c(Cc1cc(Cc6cc(c7)C(C)(C)C)cc(c1)C(C)(C)C)cc(c9)C(C)(C)C)cc(c8)C(C)(C)C)([O](CCC)[V]1(Oc6c7cc(cc6Cc6cc(cc(c6)C(C)(C)C)Cc6c(O[V]35([O]2CCC)(=O)[O]41)c(cc(c6)C(C)(C)C)Cc1cc(cc(c1)C(C)(C)C)C7)C(C)(C)C)(OCCC)=O)=O.C(#N)C.C(#N)C
• Title of publication: Vanadium-Based Pro-Catalysts Bearing Depleted 1,3-Calix[4]arenes for Ethylene or ε-Caprolactone Polymerization
• Authors of publication: Lucy Clowes; Carl Redshaw; David L. Hughes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7838 - 7845
• a: 12.3632 ± 0.0007 Å
• b: 21.7638 ± 0.001 Å
• c: 19.9295 ± 0.0012 Å
• α: 90°
• β: 106.105 ± 0.006°
• γ: 90°
• Cell volume: 5152 ± 0.5 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No