Information card for entry 4122799

Structure parameters

• Formula: C18 H14 B N
• Calculated formula: C18 H14 B N
• SMILES: N1c2c(C=CB1c1ccccc1)cc1c(c2)cccc1
• Title of publication: Two BN Isosteres of Anthracene: Synthesis and Characterization.
• Authors of publication: Ishibashi, Jacob S. A.; Marshall, Jonathan L.; Mazière, Audrey; Lovinger, Gabriel J.; Li, Bo; Zakharov, Lev N.; Dargelos, Alain; Graciaa, Alain; Chrostowska, Anna; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 43
• Pages of publication: 15414 - 15421
• a: 7.6082 ± 0.0004 Å
• b: 5.8948 ± 0.0003 Å
• c: 28.6991 ± 0.0015 Å
• α: 90°
• β: 93.583 ± 0.003°
• γ: 90°
• Cell volume: 1284.6 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No