Information card for entry 4106041

Structure parameters

• Formula: C66.92 H91.33 Cr3 N6 P3
• Calculated formula: C64 H88 Cr3 N6 P3
• SMILES: c1(ccccc1)P1(=[N](C(C)(C)C)[Cr]234([Cr]5678([N](=P(N6C(C)(C)C)(c6ccccc6)c6ccccc6)C(C)(C)C)[CH]69[CH]8%10=[CH]45[Cr]429%10([N](=P(N4C(C)(C)C)(c4ccccc4)c4ccccc4)C(C)(C)C)[CH]37=6)N1C(C)(C)C)c1ccccc1
• Title of publication: Preparation and Characterization of a Reduced Chromium Complex via Vinyl Oxidative Coupling: Formation of a Self-Activating Catalyst for Selective Ethylene Trimerization
• Authors of publication: Khalid Albahily; Valeria Fomitcheva; Sandro Gambarotta; Ilia Korobkov; Muralee Murugesu; Serge I. Gorelsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6380 - 6387
• a: 14.868 ± 0.003 Å
• b: 27.799 ± 0.006 Å
• c: 17.357 ± 0.004 Å
• α: 90°
• β: 99.206 ± 0.004°
• γ: 90°
• Cell volume: 7082 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No