Information card for entry 7117804

Structure parameters

• Chemical name: (4Z,6E)-8-mesityl-2,3,4,5,6,7-hexaphenyl-3,8-dihydro-1,2,8-oxazaborocine
• Formula: C50 H42 B N O
• Calculated formula: C50 H42 B N O
• SMILES: N1(OB(C(=C(C(=C(C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)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: 12.592 ± 0.005 Å
• b: 15.365 ± 0.006 Å
• c: 20.175 ± 0.003 Å
• α: 103.7 ± 0.008°
• β: 92.293 ± 0.015°
• γ: 94.425 ± 0.019°
• Cell volume: 3774 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No