Information card for entry 7110481

Structure parameters

• Formula: C21 H30 N O2 S2 V
• Calculated formula: C21 H30 N O2 S2 V
• SMILES: [V]12(SCC[O]2CCS1)(Oc1c(cccc1C(C)C)C(C)C)[n]1ccccc1
• Title of publication: Synthesis and molecular structure of vanadium(III) dithiolate complexes: a new class of alkene polymerization catalysts
• Authors of publication: Janas, Zofia; Jerzykiewicz, Lucjan B.; Sobota, Piotr; Richards, Raymond L.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1015
• a: 10.022 ± 0.003 Å
• b: 12.156 ± 0.004 Å
• c: 18.628 ± 0.004 Å
• α: 90°
• β: 98.44 ± 0.03°
• γ: 90°
• Cell volume: 2244.8 ± 1.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No