Information card for entry 4072018

Structure parameters

• Formula: C13 H20 Cl3 Cr N4 S
• Calculated formula: C13 H20 Cl3 Cr N4 S
• SMILES: [Cr]12(Cl)(Cl)(Cl)[n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)C[S]2C
• 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: 9.233 ± 0.0013 Å
• b: 12.9405 ± 0.0019 Å
• c: 14.769 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No