Information card for entry 7109631

Structure parameters

• Formula: C20 H15 F2 O2 P
• Calculated formula: C20 H15 F2 O2 P
• SMILES: [P+](C(F)(F)C(=O)[O-])(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and decarboxylative Wittig reaction of difluoromethylene phosphobetaine
• Authors of publication: Jian Zheng; Ji Cai; Jin-Hong Lin; Yong Guo; Ji-Chang Xiao
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7513
• a: 12.3883 ± 0.0014 Å
• b: 10.028 ± 0.0011 Å
• c: 13.062 ± 0.0015 Å
• α: 90°
• β: 93.014 ± 0.002°
• γ: 90°
• Cell volume: 1620.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No