Information card for entry 7110250

Structure parameters

• Formula: C34 H38 B N O
• Calculated formula: C34 H38 B N O
• SMILES: OB(c1c2n(c3c(c2ccc1c1ccccc1)cccc3)C)c1c(C(C)C)cc(cc1C(C)C)C(C)C
• Title of publication: Synthesis and properties of B,N-bridged p-terphenyls
• Authors of publication: Dong-Mei Chen; Qian Qin; Zuo-Bang Sun; Qian Peng; Cui-Hua Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 782
• a: 9.963 ± 0.003 Å
• b: 11.105 ± 0.003 Å
• c: 13.816 ± 0.004 Å
• α: 87.975 ± 0.006°
• β: 76.8 ± 0.005°
• γ: 73.219 ± 0.005°
• Cell volume: 1424.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No