Information card for entry 4110823

Structure parameters

• Formula: C14 H12 B2 N2
• Calculated formula: C14 H12 B2 N2
• SMILES: N12N(C=CC=C1)B1C=CC=CC1C1C=CC=CB21
• 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: 5.137 ± 0.005 Å
• b: 13.604 ± 0.003 Å
• c: 16.472 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1151.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No