Information card for entry 4037759

Structure parameters

• Formula: C30 H20 B2 Cl2 N2 O
• Calculated formula: C30 H20 B2 Cl2 N2 O
• SMILES: B12C(C(=C(C3=Cc4c(cccc4)NB3O2)c2ccc(cc2)Cl)c2ccc(cc2)Cl)=Cc2c(N1)cccc2
• 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: 13.7773 ± 0.0003 Å
• b: 22.8718 ± 0.0006 Å
• c: 7.7764 ± 0.00018 Å
• α: 90°
• β: 97.718 ± 0.002°
• γ: 90°
• Cell volume: 2428.24 ± 0.1 ų
• Cell temperature: 120.68 ± 0.12 K
• Ambient diffraction temperature: 120.68 ± 0.12 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No