Information card for entry 4118460

Structure parameters

• Common name: ToMZnEt
• Formula: C30 H42 B N3 O3 Zn
• Calculated formula: C30 H42 B N3 O3 Zn
• SMILES: [Zn]12([N]3=C(OCC3(C)C)[B](C3OCC([N]1=3)(C)C)(C1OCC([N]2=1)(C)C)c1ccccc1)CC.c1ccc(C)cc1
• Title of publication: Remarkably Robust Monomeric Alkylperoxyzinc Compounds from Tris(oxazolinyl)boratozinc Alkyls and O2
• Authors of publication: Debabrata Mukherjee; Arkady Ellern; Aaron D. Sadow
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13018 - 13026
• a: 12.3951 ± 0.0005 Å
• b: 14.1997 ± 0.0007 Å
• c: 17.5742 ± 0.0009 Å
• α: 90°
• β: 99.652 ± 0.001°
• γ: 90°
• Cell volume: 3049.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No