Information card for entry 4073208

Structure parameters

• Formula: C22 H24 Cr F6 N O6 S2 Si
• Calculated formula: C22 H24 Cr F6 N O6 S2 Si
• SMILES: [Cr]12345(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]6c7c(cccc7ccc6)[c]61[c]2([Si](C)(C)C)[c]3([c]4([c]56C)C)C
• Title of publication: 1H NMR Investigation of Paramagnetic Chromium(III) Olefin Polymerization Catalysts: Experimental Results, Shift Assignment and Prediction by Quantum Chemical Calculations†
• Authors of publication: Fernández, Pablo; Pritzkow, Hans; Carbó, Jorge J.; Hofmann, Peter; Enders, Markus
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4402
• a: 13.859 ± 0.003 Å
• b: 11.248 ± 0.002 Å
• c: 18.424 ± 0.004 Å
• α: 90°
• β: 105.97 ± 0.004°
• γ: 90°
• Cell volume: 2761.2 ± 1 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 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: 0.0446
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No