Information card for entry 7002586

Structure parameters

• Common name: Compound 5
• Formula: C78 H110 Cl2 N2 O6 V2
• Calculated formula: C78 H110 Cl2 N2 O6 V2
• SMILES: c1(ccc(cc1)Cl)N=[V]12(Oc3c(cc(cc3C(C)c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O](C(C)C)[V]1(=Nc3ccc(cc3)Cl)([O]2C(C)C)Oc2c(cc(cc2C(C)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Vanadium-based imido-alkoxide pro-catalysts bearing bisphenolate ligands for ethylene and ε-caprolactone polymerisation
• Authors of publication: Arbaoui, Abdessamad; Redshaw, Carl; Homden, Damien M.; Wright, Joseph A.; Elsegood, Mark R. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8911 - 8922
• a: 9.829 ± 0.0005 Å
• b: 17.5429 ± 0.0009 Å
• c: 21.4878 ± 0.0012 Å
• α: 90°
• β: 94.687 ± 0.005°
• γ: 90°
• Cell volume: 3692.7 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1282
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.691
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No