Information card for entry 4073205

Structure parameters

• Formula: C18 H18 Br2 Cr N
• Calculated formula: C18 H18 Br2 Cr N
• SMILES: Br[Cr]12345(Br)[n]6c7c(cccc7ccc6)[c]61[c]2([c]3([c]4([c]56C)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: 13.5735 ± 0.0009 Å
• b: 17.4864 ± 0.0011 Å
• c: 15.5798 ± 0.001 Å
• α: 90°
• β: 111.054 ± 0.001°
• γ: 90°
• Cell volume: 3451 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No