Information card for entry 4112163

Structure parameters

• Formula: C30 H33 Cl5 Cr N O4 P2
• Calculated formula: C30 H33 Cl5 Cr N O4 P2
• SMILES: [Cr]12(Cl)(Cl)(Cl)[P](N(C)[P]1(c1ccccc1OC)c1ccccc1OC)(c1c([O]2C)cccc1)c1ccccc1OC.ClCCl
• 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: 10.6977 ± 0.0007 Å
• b: 15.0041 ± 0.001 Å
• c: 21.4755 ± 0.0014 Å
• α: 90°
• β: 96.172 ± 0.001°
• γ: 90°
• Cell volume: 3427 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.579
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No