Information card for entry 1564316

Structure parameters

• Formula: C33 H35 Cl3 Cr N O P2
• Calculated formula: C33 H35 Cl3 Cr N O P2
• SMILES: [Cr]1(Cl)(Cl)(Cl)([P](C=C([P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1OC)c1ccccc1)[N]#CC
• Title of publication: Effect of an additional donor on decene formation in ethylene oligomerization catalyzed by a Cr/PCCP system: a combined experimental and DFT study
• Authors of publication: Wang, Zhichao; Liu, Lin; Ma, Xufeng; Liu, Yao; Mi, Puke; Liu, Zhen; Zhang, Jun
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 4596 - 4604
• a: 16.1058 ± 0.0006 Å
• b: 12.1316 ± 0.0005 Å
• c: 17.2976 ± 0.0007 Å
• α: 90°
• β: 100.554 ± 0.001°
• γ: 90°
• Cell volume: 3322.6 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No