Information card for entry 4334022

Structure parameters

• Formula: C48 H61 Cl4 Cr N2 P2
• Calculated formula: C48 H61 Cl4 Cr N2 P2
• SMILES: Cl[Cr]1(Cl)(Cl)(Cl)[P](c2ccccc2)(c2ccccc2)N([P]1(c1ccccc1)c1ccccc1)CCCCC.[NH3+]CCCCC.Cc1ccccc1.Cc1ccccc1
• Title of publication: Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch from X-ray Crystallography and Computational Analysis
• Authors of publication: Nicoline Cloete; Hendrik G. Visser; Ilana Engelbrecht; Matthew J. Overett; William F. Gabrielli; Andreas Roodt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2268 - 2270
• a: 12.791 ± 0.003 Å
• b: 13.683 ± 0.002 Å
• c: 14.921 ± 0.003 Å
• α: 94.22 ± 0.02°
• β: 115.03 ± 0.03°
• γ: 90.77 ± 0.03°
• Cell volume: 2356.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No