Information card for entry 1559564

Structure parameters

• Formula: C86 H114 N6 O16 V4
• Calculated formula: C86 H114 N6 O16 V4
• SMILES: c12c3cc(cc1COCc1c4[O]5[V](O2)(=O)([O]2[V]65(Oc5c(Cc4cc(c1)C(C)(C)C)cc(cc5Cc1c4c(cc(c1)C(C)(C)C)COCc1c5[O]7[V](O4)(=O)([O]6[V]27(Oc2c(C3)cc(cc2Cc5cc(c1)C(C)(C)C)C(C)(C)C)=O)OCCC)C(C)(C)C)=O)OCCC)C(C)(C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Vanadium complexes derived from oxacalix[6]arenes: structural studies and use in the ring opening homo-/co-polymerization of ε-caprolactone/δ-valerolactone and ethylene polymerization
• Authors of publication: Xing, Tian; Prior, Timothy J.; Elsegood, Mark R. J.; Semikolenova, Nina V.; Soshnikov, Igor E.; Bryliakov, Konstantin; Chen, Kai; Redshaw, Carl
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 624 - 636
• a: 12.4983 ± 0.0004 Å
• b: 13.6976 ± 0.0002 Å
• c: 14.1554 ± 0.0003 Å
• α: 68.166 ± 0.002°
• β: 79.128 ± 0.002°
• γ: 75.546 ± 0.002°
• Cell volume: 2165.92 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No