Information card for entry 7117803

Structure parameters

• Chemical name: (4Z,6E)-2,3,4,5,6,7,8-heptaphenyl-3,8-dihydro-1,2,8-oxazaborocine
• Formula: C47 H36 B N O
• Calculated formula: C47 H36 B N O
• SMILES: O1N(C(C(=C(C(=C(B1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)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: 19.192 ± 0.004 Å
• b: 10.293 ± 0.0017 Å
• c: 35.255 ± 0.015 Å
• α: 90°
• β: 96.3 ± 0.03°
• γ: 90°
• Cell volume: 6922 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No