Information card for entry 4071507

Structure parameters

• Formula: C37 H53 Cl2 N O2 Zr
• Calculated formula: C37 H53 Cl2 N O2 Zr
• SMILES: [Zr]12345(Cl)(Cl)(Oc6c(cc(cc6C6OC[C@@H]([N]1=6)C(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.Cc1ccccc1
• 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: 9.861 ± 0.003 Å
• b: 16.787 ± 0.005 Å
• c: 22.046 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3649.4 ± 1.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No