Information card for entry 4501450

Structure parameters

• Formula: C22 H32 B N3 O3 Zn
• Calculated formula: C22 H32 B N3 O3 Zn
• SMILES: [Zn]12([N]3C(C)(C)COC=3[B](C3OCC([N]1=3)(C)C)(c1ccccc1)C1OCC([N]2=1)(C)C)C
• Title of publication: Coordinatively Saturated Tris(oxazolinyl)borato Zinc Hydride-Catalyzed Cross Dehydrocoupling of Silanes and Alcohols
• Authors of publication: Mukherjee, Debabrata; Thompson, Richard R.; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: ACS Catalysis
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 698
• a: 10.8363 ± 0.0005 Å
• b: 13.4156 ± 0.0005 Å
• c: 16.1656 ± 0.0007 Å
• α: 90°
• β: 96.788 ± 0.001°
• γ: 90°
• Cell volume: 2333.61 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No