Information card for entry 7022580

Structure parameters

• Formula: C31.88 H42.5 Cr N3
• Calculated formula: C30 H38 Cr N3
• SMILES: [Cr]12([N](c3c(cccc3C)C)=C(C)C=C(N1c1c(cccc1C)C)C)([n]1ccccc1)CCCC2
• 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: 11.96 ± 0.006 Å
• b: 14.191 ± 0.007 Å
• c: 16.977 ± 0.008 Å
• α: 90°
• β: 97.191 ± 0.005°
• γ: 90°
• Cell volume: 2859 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.111
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No