Information card for entry 7022583

Structure parameters

• Formula: C59 H75 Cr N2 O
• Calculated formula: C49 H63 Cr N2 O
• SMILES: [Cr]12([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)([O]1CCCC1)CCC(=C2c1ccccc1)c1ccccc1
• Title of publication: A well-defined model system for the chromium-catalyzed selective oligomerization of ethylene.
• Authors of publication: Monillas, Wesley H.; Young, John F.; Yap, Glenn P. A.; Theopold, Klaus H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9198 - 9210
• a: 13.834 ± 0.004 Å
• b: 17.44 ± 0.005 Å
• c: 20.034 ± 0.005 Å
• α: 90°
• β: 104.087 ± 0.005°
• γ: 90°
• Cell volume: 4688 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No