Information card for entry 4073210

Structure parameters

• Formula: C13 H27 Cl2 Cr O3
• Calculated formula: C13 H27 Cl2 Cr O3
• SMILES: [Cr](Cl)(Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)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: 8.1996 ± 0.0007 Å
• b: 12.4009 ± 0.0011 Å
• c: 16.4569 ± 0.0015 Å
• α: 90°
• β: 91.773 ± 0.002°
• γ: 90°
• Cell volume: 1672.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No