Information card for entry 4037757

Structure parameters

• Formula: C30 H22 B2 N2 O
• Calculated formula: C30 H22 B2 N2 O
• SMILES: B12C(=Cc3ccccc3N1)C(=C(C1=Cc3ccccc3NB1O2)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: 13.9056 ± 0.0011 Å
• b: 21.112 ± 0.0018 Å
• c: 8.1751 ± 0.0007 Å
• α: 90°
• β: 104.28 ± 0.008°
• γ: 90°
• Cell volume: 2325.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0745
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No