Information card for entry 7115568

Structure parameters

• Formula: C42 H24 N O4 P
• Calculated formula: C42 H24 N O4 P
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=C1C(=O)OC(=C1C#CC#CC#CC#Cc1ccccc1)c1ccc(cc1)N(=O)=O
• 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: 10.2329 ± 0.0002 Å
• b: 10.298 ± 0.0002 Å
• c: 17.3524 ± 0.0005 Å
• α: 97.558 ± 0.001°
• β: 92.475 ± 0.001°
• γ: 116.557 ± 0.001°
• Cell volume: 1610.67 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No