Information card for entry 4074478

Structure parameters

• Formula: C28 H41.5 Cl2 N O2.25 Zr
• Calculated formula: C28 H39 Cl2 N O2.25 Zr
• 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: 9.8486 ± 0.0003 Å
• b: 13.7408 ± 0.0004 Å
• c: 22.8455 ± 0.0006 Å
• α: 90°
• β: 98.459 ± 0.001°
• γ: 90°
• Cell volume: 3058 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1158
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No