Information card for entry 4071508

Structure parameters

• Formula: C33 H53 N O2 Zr
• Calculated formula: C33 H53 N O2 Zr
• SMILES: [Zr]12345(Oc6c(C7OC[C@@H]([N]1=7)C(C)(C)C)cc(cc6C(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: Single Diastereomer Half-Sandwich Salicyloxazoline Complexes of Titanium and Zirconium
• Authors of publication: Gott, Andrew L.; Clarke, Adam J.; Clarkson, Guy J.; Munslow, Ian J.; Wade, Andrew R.; Scott, Peter
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2706
• a: 9.9231 ± 0.0006 Å
• b: 17.3758 ± 0.0011 Å
• c: 9.9311 ± 0.0006 Å
• α: 90°
• β: 105.171 ± 0.001°
• γ: 90°
• Cell volume: 1652.66 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No