Information card for entry 4037758

Structure parameters

• Formula: C37 H27 B2 Br N2 O2
• Calculated formula: C37 H27 B2 Br N2 O2
• SMILES: Brc1ccc2NB3C(=Cc2c1)C(=C(C1B(O3)Nc2c(C=1)cc(cc2)c1ccc(OC)cc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of bis-BN-naphthalene-fused Oxepins and Their Photoluminescence Including White-Light Emission.
• Authors of publication: Tian, Dawei; Li, Qian; Zhao, Yifan; Wang, Zijia; Li, Wenbin; Xia, Shuling; Xing, Siyang; Zhu, Bolin; Zhang, Jianying; Cui, Chunming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 15.0689 ± 0.0007 Å
• b: 8.5804 ± 0.0004 Å
• c: 23.393 ± 0.0011 Å
• α: 90°
• β: 93.598 ± 0.004°
• γ: 90°
• Cell volume: 3018.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No