Information card for entry 4501451

Structure parameters

• Common name: Sad225
• Formula: C31 H42 B N3 O4.5 Zn
• Calculated formula: C29 H38 B N3 O4 Zn
• SMILES: [Zn]12([N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(C)(C)CO1)c1ccccc1)Oc1cc(C)cc(C)c1
• 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: 21.569 ± 0.009 Å
• b: 9.896 ± 0.004 Å
• c: 15.813 ± 0.007 Å
• α: 90°
• β: 106.292 ± 0.006°
• γ: 90°
• Cell volume: 3240 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No