Information card for entry 4109114

Structure parameters

• Formula: C37 H53 Cl Cr N O
• Calculated formula: C37 H53 Cl Cr N O
• SMILES: [Cr]12345(Cl)(Oc6c(C=[N]1c1c(C(C)C)cccc1C(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Highly Active Half-Metallocene Chromium(III) Catalysts for Ethylene Polymerization Activated by Trialkylaluminum
• Authors of publication: Tieqi Xu; Ying Mu; Wei Gao; Jianguo Ni; Ling Ye; Yanchun Tao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2236 - 2237
• a: 11.988 ± 0.004 Å
• b: 23.774 ± 0.008 Å
• c: 12.62 ± 0.003 Å
• α: 90°
• β: 104.731 ± 0.012°
• γ: 90°
• Cell volume: 3478.5 ± 1.9 ų
• Cell temperature: 293 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No