Information card for entry 4134092

Structure parameters

• Formula: C24 H20 B F4 P Se
• Calculated formula: C24 H20 B F4 P Se
• SMILES: [Se]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Dual Chalcogen-Chalcogen Bonding Catalysis.
• Authors of publication: Wang, Wei; Zhu, Haofu; Feng, Lei; Yu, Qun; Hao, Jing-Cheng; Zhu, Rongxiu; Wang, Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 12.1051 ± 0.0001 Å
• b: 11.7634 ± 0.0002 Å
• c: 15.6847 ± 0.0002 Å
• α: 90°
• β: 93.563 ± 0.001°
• γ: 90°
• Cell volume: 2229.14 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0552
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No