Information card for entry 4130106

Structure parameters

• Formula: C73 H96 B2 Li2 N4 O2
• Calculated formula: C73 H96 B2 Li2 N4 O2
• Title of publication: A Qualitative Analysis of a "Bora-Brook Rearrangement": The Ambident Reactivity of Boryl-Substituted Alkoxide Including the Carbon-to-Oxygen Migration of a Boryl Group.
• Authors of publication: Kisu, Haruki; Sakaino, Hirotoshi; Ito, Fumihiro; Yamashita, Makoto; Nozaki, Kyoko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3548 - 3552
• a: 20.625 ± 0.012 Å
• b: 20.977 ± 0.01 Å
• c: 17.1 ± 0.009 Å
• α: 90°
• β: 117.341 ± 0.01°
• γ: 90°
• Cell volume: 6572 ± 6 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No