Information card for entry 4037850

Structure parameters

• Formula: C24 H21 B N P
• Calculated formula: C24 H21 B N P
• SMILES: [P]1(c2ccccc2N(c2ccccc12)c1ccccc1)(c1ccccc1)[BH3]
• Title of publication: Facile Synthesis of Nitrogen-Containing Six-Membered Benzofuzed Phenophosphazinine Oxides and Studies of the Photophysical Properties.
• Authors of publication: Ye, Wenqiang; Li, Xiaobin; Ding, Bingbing; Wang, Chenchen; Shrestha, Mohini; Ma, Xiang; Chen, Yifeng; Tian, He
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.4685 ± 0.0002 Å
• b: 18.8225 ± 0.0004 Å
• c: 21.6751 ± 0.0004 Å
• α: 90°
• β: 94.809 ± 0.001°
• γ: 90°
• Cell volume: 3849.36 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No