Information card for entry 4069515

Structure parameters

• Formula: C26.75 H41 Al Cl2.25 Cr N6
• Calculated formula: C26.674 H41.022 Al Cl2.326 Cr N6
• SMILES: [Cr]12([Cl][Al](C)(C)Cl)(Cl)([n]3n(C(n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)C.[Cr]12([Cl][Al](C)(C)C)(Cl)([n]3n(C(n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)C.[Cr]12([Cl][Al](C)(C)C)(Cl)([n]3n(C(n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Crystallographic Revelation of the Role of AlMe3(in MAO) in Cr [NNN] Pyrazolyl Catalyzed Ethylene Trimerization
• Authors of publication: Zhang, Jun; Li, Aifang; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 2935
• a: 9.5897 ± 0.0005 Å
• b: 18.4971 ± 0.0009 Å
• c: 17.4936 ± 0.0009 Å
• α: 90°
• β: 100.151 ± 0.001°
• γ: 90°
• Cell volume: 3054.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No