Information card for entry 4064970

Structure parameters

• Formula: C17 H28 Cl3 Cr N2 S2
• Calculated formula: C17 H28 Cl3 Cr N2 S2
• SMILES: [Cr]12([n]3c(cccc3C[S]2C(C)(C)C)C[S]1C(C)(C)C)(Cl)(Cl)Cl.N#CC
• Title of publication: Isolation of a Self-Activating Ethylene Trimerization Catalyst of a Cr-SNS System
• Authors of publication: Albahily, Khalid; Shaikh, Yacoob; Ahmed, Zeeshan; Korobkov, Ilia; Gambarotta, Sandro; Duchateau, Robbert
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4159
• a: 9.0956 ± 0.0003 Å
• b: 13.9065 ± 0.0004 Å
• c: 17.8684 ± 0.0005 Å
• α: 90°
• β: 92.424 ± 0.001°
• γ: 90°
• Cell volume: 2258.12 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No