Information card for entry 7117805

Structure parameters

• Chemical name: (4Z,6E)-2-(tert-butyl)-3,4,5,6,7,8-hexaphenyl-3,8-dihydro-1,2,8-oxazaborocine
• Formula: C51 H46 B N O
• Calculated formula: C51 H46 B N O
• SMILES: O1N(C(C(=C(C(=C(B1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)(C)C.c1ccccc1
• Title of publication: O,N,B-Containing eight-membered heterocycles by ring expansion of boroles with nitrones
• Authors of publication: Holger Braunschweig; Ivo Krummenacher; Lisa Mailander; Florian Rauch
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14513
• a: 13.873 ± 0.006 Å
• b: 17.556 ± 0.004 Å
• c: 16.244 ± 0.01 Å
• α: 90°
• β: 102.03 ± 0.04°
• γ: 90°
• Cell volume: 3869 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No