Information card for entry 4516839

Structure parameters

• Formula: C59 H43 B Cl2 Cr F20 N O2 P2
• Calculated formula: C59 H43 B Cl2 Cr F20 N O2 P2
• SMILES: [Cr]1([P](c2ccccc2)(c2ccccc2)N([P]1(c1ccccc1)c1ccccc1)C(C)C)(Cl)(Cl)([O]1CCCC1)[O]1CCCC1.Fc1c(c(F)c(F)c(c1[B-](c1c(F)c(c(c(c1F)F)F)F)(c1c(c(F)c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)F)F
• Title of publication: Methylaluminoxane-Free Chromium Catalytic System for Ethylene Tetramerization.
• Authors of publication: Kim, Eun Ho; Lee, Hyun Mo; Jeong, Myoung Sun; Ryu, Ji Yeon; Lee, Junseong; Lee, Bun Yeoul
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 765 - 773
• a: 20.9402 ± 0.0014 Å
• b: 17.88 ± 0.0012 Å
• c: 17.0227 ± 0.0012 Å
• α: 90°
• β: 113.683 ± 0.004°
• γ: 90°
• Cell volume: 5836.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.1355
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No