Information card for entry 7055694

Structure parameters

• Formula: C20 H17 Cl2 O P
• Calculated formula: C20 H17 Cl2 O P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)[C@@H](Cl)[C@H](Cl)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)[C@H](Cl)[C@@H](Cl)c1ccccc1
• Title of publication: Organoselenium-catalyzed vicinal dichlorination of unsaturated phosphonates
• Authors of publication: Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7866
• a: 5.65192 ± 0.00016 Å
• b: 18.5698 ± 0.0006 Å
• c: 19.0554 ± 0.0005 Å
• α: 90°
• β: 95.338 ± 0.003°
• γ: 90°
• Cell volume: 1991.29 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2532
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No