Information card for entry 4064971

Structure parameters

• Formula: C27 H49 Cl3 Cr N S2
• Calculated formula: C27 H49 Cl3 Cr N S2
• SMILES: [Cr]12(Cl)(Cl)(Cl)[n]3c(cccc3C[S]2CCCCCCCCCC)C[S]1CCCCCCCCCC
• 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: 16.353 ± 0.003 Å
• b: 13.518 ± 0.002 Å
• c: 14.55 ± 0.002 Å
• α: 90°
• β: 101.877 ± 0.004°
• γ: 90°
• Cell volume: 3147.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1185
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No