Information card for entry 7117806

Structure parameters

• Chemical name: (4Z,6E)-2-(tert-butyl)-8-mesityl-3,4,5,6,7-pentaphenyl-3,8-dihydro-1,2,8-oxazaborocine
• Formula: C48 H46 B N O
• Calculated formula: C48 H46 B N O
• SMILES: O1N(C(C(=C(C(=C(B1c1c(cc(cc1C)C)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)(C)C
• 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: 10.604 ± 0.006 Å
• b: 32.49 ± 0.008 Å
• c: 11.704 ± 0.005 Å
• α: 90°
• β: 114.4 ± 0.04°
• γ: 90°
• Cell volume: 3672 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No