Information card for entry 4064903

Structure parameters

• Formula: C66 H70 Cl6 O9 P S4 V
• Calculated formula: C65 H68 Cl4 O9 P S4 V
• SMILES: [V]12(Cl)(Cl)(=O)Oc3c4cc(cc3S(c3c(O)c(S(c5c(O)c(S(c6c(O2)c(S4=[O]1)cc(c6)C(C)(C)C)=O)cc(c5)C(C)(C)C)=O)cc(c3)C(C)(C)C)=O)C(C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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: 11.7107 ± 0.0002 Å
• b: 14.4377 ± 0.0004 Å
• c: 22.2159 ± 0.0005 Å
• α: 89.098 ± 0.002°
• β: 77.16 ± 0.002°
• γ: 75.928 ± 0.002°
• Cell volume: 3549.43 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No