Information card for entry 4074479

Structure parameters

• Formula: C29 H43 Cl2 N O2 Zr
• Calculated formula: C29 H43 Cl2 N O2 Zr
• SMILES: [Zr]12345(Cl)(Cl)(Oc6c(cc(cc6C6=[N]1C(CO6)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)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: 9.4657 ± 0.0006 Å
• b: 16.7741 ± 0.001 Å
• c: 9.6448 ± 0.0006 Å
• α: 90°
• β: 102.54 ± 0.001°
• γ: 90°
• Cell volume: 1494.86 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No