Information card for entry 4071589

Structure parameters

• Formula: C35.5 H53 B Cl2 N3 O4 Zr
• Calculated formula: C35.5 H46 B Cl2 N3 O4 Zr
• SMILES: [Zr]12(Cl)(Cl)([N]3C(C)(C)COC=3[B](C3=[N]2C(C)(C)CO3)(c2ccccc2)C2=[N]1C(C)(C)CO2)OC(C)(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: A New Scorpionate Ligand: Tris(4,4-dimethyl-2-oxazolinyl)borate and Its Zirconium(IV) Complexes
• Authors of publication: Dunne, James F.; Su, Jiachun; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2399
• a: 13.225 ± 0.019 Å
• b: 10.845 ± 0.015 Å
• c: 26.35 ± 0.04 Å
• α: 90°
• β: 97.86 ± 0.03°
• γ: 90°
• Cell volume: 3744 ± 9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No