Information card for entry 4514356

Structure parameters

• Formula: C18 H37 Cl4 Cr Li N2 O2 P
• Calculated formula: C18 H37 Cl4 Cr Li N2 O2 P
• SMILES: [Cr]12([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)(Cl)(Cl)[P](NC1=[N]2CCC1)(C(C)C)C(C)C
• Title of publication: Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization
• Authors of publication: Kwon, Doo-Hyun; Fuller, Jack T.; Kilgore, Uriah J.; Sydora, Orson L.; Bischof, Steven M.; Ess, Daniel H.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1138
• a: 10.0101 ± 0.0004 Å
• b: 19.2905 ± 0.001 Å
• c: 14.2617 ± 0.0007 Å
• α: 90°
• β: 110.537 ± 0.003°
• γ: 90°
• Cell volume: 2578.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No