Information card for entry 7115566

Structure parameters

• Formula: C39 H23 Cl2 F3 N O4 P
• Calculated formula: C39 H23 Cl2 F3 N O4 P
• SMILES: ClCCl.P(c1ccc(F)cc1)(=C1C(=C(OC1=O)c1ccc(N(=O)=O)cc1)C#CC#Cc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: Nucleophilic conjugate 1,3-addition of phosphines to oligoynoates
• Authors of publication: Jie-Cheng Deng; Chih-Wei Kuo; Shih-Ching Chuang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10580
• a: 15.3256 ± 0.0005 Å
• b: 9.7698 ± 0.0003 Å
• c: 22.1934 ± 0.0008 Å
• α: 90°
• β: 90.145 ± 0.002°
• γ: 90°
• Cell volume: 3322.96 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No