Information card for entry 4112165

Structure parameters

• Formula: C42 H41 Br Cl2 Cr N O4 P2
• Calculated formula: C42 H41 Br Cl2 Cr N O4 P2
• Title of publication: Mechanistic Studies of the Ethylene Trimerization Reaction with Chromium-Diphosphine Catalysts: Experimental Evidence for a Mechanism Involving Metallacyclic Intermediates
• Authors of publication: Theodor Agapie; Susan J. Schofer; Jay A. Labinger; John E. Bercaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1304 - 1305
• a: 9.9167 ± 0.0006 Å
• b: 11.9935 ± 0.0008 Å
• c: 17.9725 ± 0.0011 Å
• α: 77.371 ± 0.001°
• β: 76.328 ± 0.001°
• γ: 70.67 ± 0.001°
• Cell volume: 1936.8 ± 0.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No