Information card for entry 4118462

Structure parameters

• Common name: ToMZnPh
• Formula: C31 H42 B N3 O4 Zn
• Calculated formula: C31 H42 B N3 O4 Zn
• SMILES: [Zn]12(c3ccccc3)[N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(C)(C)CO1)c1ccccc1.C1CCCO1
• 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: 10.9684 ± 0.0005 Å
• b: 11.3768 ± 0.0005 Å
• c: 13.7524 ± 0.0007 Å
• α: 91.326 ± 0.001°
• β: 90.774 ± 0.001°
• γ: 115.505 ± 0.001°
• Cell volume: 1547.92 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No