Information card for entry 4064649

Structure parameters

• Formula: C22.77 H27.31 Cl2.23 Cr N2 O P
• Calculated formula: C22.77 H27.31 Cl2.23 Cr N2 O P
• SMILES: [Cr]12([P](Cc3cccc[n]23)(Cc2cccc[n]12)c1ccccc1)(C)(Cl)Cl.[Cr]12([P](Cc3cccc[n]23)(Cc2cccc[n]12)c1ccccc1)(C)(Cl)Cl.[Cr]12([P](Cc3cccc[n]23)(Cc2cccc[n]12)c1ccccc1)(C)(Cl)Cl.[Cr]12([P](Cc3cccc[n]23)(Cc2cccc[n]12)c1ccccc1)(Cl)(Cl)Cl.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Reactions between an Ethylene Oligomerization Chromium(III) Precatalyst and Aluminum-Based Activators: Alkyl and Cationic Complexes with a Tridentate NPN Ligand
• Authors of publication: Liu, Shaofeng; Pattacini, Roberto; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3549
• a: 15.9497 ± 0.0006 Å
• b: 15.6097 ± 0.0008 Å
• c: 19.1905 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4777.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No