Information card for entry 4118468

Structure parameters

• Common name: ToM2Zn
• Chemical name: bis(tris(4,4-dimethyl-2-oxazolinyl)phenyl)borato)zinc
• Formula: C59.5 H78 B2 N6 O6 Zn
• Calculated formula: C56 H74 B2 N6 O6 Zn
• SMILES: [Zn]12([N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=NC(C)(C)CO1)c1ccccc1)[N]1C(C)(C)COC=1[B](C1=[N]2C(C)(C)CO1)(C1=NC(C)(C)CO1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 10.829 ± 0.003 Å
• b: 16.664 ± 0.004 Å
• c: 17.448 ± 0.005 Å
• α: 99.376 ± 0.006°
• β: 104.706 ± 0.005°
• γ: 94.808 ± 0.005°
• Cell volume: 2978.8 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No