Information card for entry 4128429

Structure parameters

• Formula: C42 H39 Cr O3
• Calculated formula: C42 H39 Cr O3
• SMILES: [Cr]123([O](Cc4c1cccc4)Cc1ccccc1)([O](Cc1c2cccc1)Cc1ccccc1)[O](Cc1c3cccc1)Cc1ccccc1
• Title of publication: Robust Chromium Precursors for Catalysis: Isolation and Structure of a Single-Component Ethylene Tetramerization Precatalyst.
• Authors of publication: Hirscher, Nathanael A.; Perez Sierra, Danny; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 6022 - 6029
• a: 10.7286 ± 0.0004 Å
• b: 11.7519 ± 0.0004 Å
• c: 15.0753 ± 0.0005 Å
• α: 95.481 ± 0.002°
• β: 102.26 ± 0.002°
• γ: 115.318 ± 0.002°
• Cell volume: 1641.19 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No