Information card for entry 4064904

Structure parameters

• Formula: C67 H72 Cl8 O13 P S4 V
• Calculated formula: C67 H72 Cl8 O13 P S4 V
• SMILES: [V]12(Cl)(Cl)(=O)Oc3c4cc(cc3S(=O)(=O)c3c(O)c(S(=O)(=O)c5c(O)c(S(=O)(=O)c6c(O1)c(S4(=[O]2)=O)cc(c6)C(C)(C)C)cc(c5)C(C)(C)C)cc(c3)C(C)(C)C)C(C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Ethylene Polymerization Catalysis by Vanadium-Based Systems Bearing Sulfur-Bridged Calixarenes
• Authors of publication: Redshaw, Carl; Clowes, Lucy; Hughes, David L.; Elsegood, Mark R. J.; Yamato, Takehiko
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5620
• a: 13.7043 ± 0.0016 Å
• b: 16.4065 ± 0.0019 Å
• c: 17.809 ± 0.002 Å
• α: 85.5859 ± 0.0016°
• β: 76.1046 ± 0.0016°
• γ: 74.8501 ± 0.0016°
• Cell volume: 3751.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No