Information card for entry 1549417

Structure parameters

• Formula: C35.5 H39 B2 F8 N2 O0.5
• Calculated formula: C35.5 H39 B2 F8 N2 O0.5
• Title of publication: Facile synthesis of α-aminoboronic acids from amines and potassium acyltrifluoroborates (KATs) <i>via</i> trifluoroborate-iminiums (TIMs).
• Authors of publication: Shiro, Tomoya; Schuhmacher, Anne; Jackl, Moritz K.; Bode, Jeffrey W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5191 - 5196
• a: 9.1554 ± 0.0001 Å
• b: 14.8171 ± 0.0001 Å
• c: 24.131 ± 0.0002 Å
• α: 90°
• β: 93.931 ± 0.001°
• γ: 90°
• Cell volume: 3265.82 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0537
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No