Information card for entry 4122800

Structure parameters

• Formula: C36 H27 B N2
• Calculated formula: C36 H27 B N2
• SMILES: N1B(C=Cc2c1c(c1ccccc1c2)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
• 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: 10.982 ± 0.003 Å
• b: 40.431 ± 0.01 Å
• c: 8.0776 ± 0.0018 Å
• α: 90°
• β: 132.593 ± 0.004°
• γ: 90°
• Cell volume: 2640.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No