Information card for entry 4073554

Structure parameters

• Formula: C28 H43 Al Cl3 Cr N S2
• Calculated formula: C28 H43 Al Cl3 Cr N S2
• SMILES: [Cr]12(Cl)[n]3c(C[S]1C1CCCCC1)cccc3C[S]2C1CCCCC1.[Al](Cl)(Cl)(C)C.c1(ccccc1)C
• Title of publication: New Insight into the Role of the Metal Oxidation State in Controlling the Selectivity of the Cr-(SNS) Ethylene Trimerization Catalyst
• Authors of publication: Temple, Claire N.; Gambarotta, Sandro; Korobkov, Ilia; Duchateau, Robbert
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4598
• a: 10.91 ± 0.02 Å
• b: 11.81 ± 0.02 Å
• c: 14.52 ± 0.03 Å
• α: 86.87 ± 0.03°
• β: 74.34 ± 0.03°
• γ: 75.86 ± 0.03°
• Cell volume: 1747 ± 6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No