Information card for entry 4074477

Structure parameters

• Formula: C29 H45 N O2 Zr
• Calculated formula: C29 H45 N O2 Zr
• SMILES: [Zr]12345(Oc6c(cc(cc6C6=[N]1CCO6)C(C)(C)C)C(C)(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)(C)C
• Title of publication: Half-Sandwich Group 4 Salicyloxazoline Catalysts
• Authors of publication: Coles, Stuart R.; Clarkson, Guy J.; Gott, Andrew L.; Munslow, Ian J.; Spitzmesser, Stefan K.; Scott, Peter
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6019
• a: 10.5992 ± 0.0015 Å
• b: 11.5384 ± 0.0017 Å
• c: 12.7577 ± 0.0019 Å
• α: 64.097 ± 0.003°
• β: 82.87 ± 0.003°
• γ: 82.57 ± 0.003°
• Cell volume: 1387.7 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No