Information card for entry 1505962

Structure parameters

• Formula: C46 H54 B2 N2
• Calculated formula: C46 H54 B2 N2
• SMILES: CCCCc1ccc2c(c1)B(c1c(N2C)cc2c(c1)N(C)c1c(B2c2c(C)cc(cc2C)C)cc(cc1)CCCC)c1c(C)cc(cc1C)C
• Title of publication: Syntheses, structure, and optical properties of ladder-type fused azaborines.
• Authors of publication: Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2241 - 2244
• a: 11.654 ± 0.003 Å
• b: 10.754 ± 0.003 Å
• c: 15.597 ± 0.004 Å
• α: 90 ± 0.001°
• β: 107.367 ± 0.0011°
• γ: 90 ± 0.001°
• Cell volume: 1865.6 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No