Information card for entry 4064972

Structure parameters

• Formula: C19 H33 Cl2 Cr N O S2
• Calculated formula: C19 H33 Cl2 Cr N O S2
• SMILES: [Cr]12(Cl)(Cl)([S](C(C)(C)C)Cc3[n]2c(ccc3)C[S]1C(C)(C)C)[O]1CCCC1
• 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: 11.9048 ± 0.0014 Å
• b: 12.2321 ± 0.0014 Å
• c: 17.021 ± 0.002 Å
• α: 90°
• β: 107.792 ± 0.002°
• γ: 90°
• Cell volume: 2360.1 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.1089
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1378
• 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