Information card for entry 7126232

Structure parameters

• Formula: C24 H24 Cl3 F N O2 P
• Calculated formula: C24 H24 Cl3 F N O2 P
• SMILES: ClC(Cl)Cl.P(=O)(c1c(F)cc(NC(=O)C(C)(C)C)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Visible-light-induced ligand-free RuCl₃ catalyzed C-H phosphorylation in water.
• Authors of publication: Gou, Xue-Ya; Zhang, Bo-Sheng; Wang, Xin-Gang; Shi, Wei-Yu; Liu, Hong-Chao; An, Yang; Zhang, Zhe; Liang, Yong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 34
• Pages of publication: 4704 - 4707
• a: 13.7106 ± 0.0003 Å
• b: 10.0817 ± 0.0002 Å
• c: 19.9799 ± 0.0004 Å
• α: 90°
• β: 91.438 ± 0.0018°
• γ: 90°
• Cell volume: 2760.88 ± 0.1 ų
• Cell temperature: 236 ± 20 K
• Ambient diffraction temperature: 236 ± 20 K
• Number of distinct elements: 7
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No