Information card for entry 7113801

Structure parameters

• Common name: (Sc(HC(Me2pz)3)(O-2,6-C6H3Me2)3) . 4 (C6H6)
• Chemical name: [Sc{HC(Me2pz)3}(O-2,6-C6H3Me2)3] . 4 (C6H6)
• Formula: C64 H73 N6 O3 Sc
• Calculated formula: C64 H73 N6 O3 Sc
• SMILES: Cc1cc(C)n2C3n4c(cc(C)[n]4[Sc](Oc4c(C)cccc4C)([n]12)([n]1c(cc(C)n31)C)(Oc1c(cccc1C)C)Oc1c(cccc1C)C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Highly efficient ethylene polymerisation by scandium alkyls supported by neutral fac-?3 coordinated N3 donor ligandsElectronic supplementary information (ESI) available: experimental details, characterising data, crystallographic data for 5 and GPC data. See http://www.rsc.org/suppdata/cc/b3/b310867h/
• Authors of publication: Lawrence, Sally C.; Ward, Benjamin D.; Dubberley, Stuart R.; Kozak, Christopher M.; Mountford, Philip
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 2880
• a: 14.7505 ± 0.0006 Å
• b: 14.7505 ± 0.0006 Å
• c: 15.417 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2904.99 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No