Information card for entry 4073206

Structure parameters

• Formula: C17 H16 Cl2 Cr N
• Calculated formula: C17 H16 Cl2 Cr N
• SMILES: [Cr]12345(Cl)(Cl)[n]6c7c(cccc7ccc6)[c]61[c]2([c]3([c]4([cH]56)C)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: 11.8 ± 0.0005 Å
• b: 8.9527 ± 0.0004 Å
• c: 14.6019 ± 0.0006 Å
• α: 90°
• β: 93.79 ± 0.001°
• γ: 90°
• Cell volume: 1539.2 ± 0.11 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No