Information card for entry 4110824

Structure parameters

• Formula: C20 H24 B2 N2
• Calculated formula: C20 H24 B2 N2
• SMILES: N12B3C=CC(=CC3=C3C=C(C=CB3N1C=CC=C2)C(C)C)C(C)C
• Title of publication: Triphenylene Analogues with B2N2C2 Cores: Synthesis, Structure, Redox Behavior, and Photophysical Properties
• Authors of publication: Cory A. Jaska; David J. H. Emslie; Michael J. D. Bosdet; Warren E. Piers; Ted S. Sorensen; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10885 - 10896
• a: 9.889 ± 0.003 Å
• b: 13.432 ± 0.003 Å
• c: 13.471 ± 0.005 Å
• α: 90°
• β: 92.972 ± 0.016°
• γ: 90°
• Cell volume: 1786.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No