Information card for entry 4339341

Structure parameters

• Common name: Compound 1
• Formula: C40 H45 N3 O3 S2 V
• Calculated formula: C40 H45 N3 O3 S2 V
• SMILES: [V]1234(=O)Oc5c(cc(cc5C=[N]1c1ccccc1SCC[S]4c1c([N]3=Cc3c(O2)c(cc(c3)C)C(C)(C)C)cccc1)C)C(C)(C)C.N#CC
• Title of publication: Vanadium complexes possessing N2O2S2-based ligands: highly active procatalysts for the homopolymerization of ethylene and copolymerization of ethylene/1-hexene.
• Authors of publication: Homden, Damien M.; Redshaw, Carl; Hughes, David L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10827 - 10839
• a: 9.648 ± 0.0001 Å
• b: 11.9119 ± 0.0002 Å
• c: 16.9911 ± 0.0003 Å
• α: 83.83 ± 0.001°
• β: 85.87 ± 0.001°
• γ: 73.428 ± 0.001°
• Cell volume: 1859.01 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No