Information card for entry 4072019

Structure parameters

• Formula: C20 H25 Cl3 Cr N5 O
• Calculated formula: C20 H25 Cl3 Cr N5 O
• SMILES: [Cr]12(Cl)(Cl)(Cl)[O](CC(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)c1ccccc1.N#CC
• Title of publication: Highly Selective Chromium(III) Ethylene Trimerization Catalysts with [NON] and [NSN] Heteroscorpionate Ligands
• Authors of publication: Zhang, Jun; Braunstein, Pierre; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4277
• a: 10.053 ± 0.001 Å
• b: 16.831 ± 0.0016 Å
• c: 13.9668 ± 0.0015 Å
• α: 90°
• β: 103.847 ± 0.002°
• γ: 90°
• Cell volume: 2294.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No