Information card for entry 4071590

Structure parameters

• Formula: C21 H29.5 B N3 O3.25
• Calculated formula: C21 H29 B N3 O3.25
• 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: 17.756 ± 0.002 Å
• b: 14.0182 ± 0.0017 Å
• c: 19.789 ± 0.002 Å
• α: 90°
• β: 108.613 ± 0.002°
• γ: 90°
• Cell volume: 4668 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1303
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No