Information card for entry 1518699

Structure parameters

• Formula: C33 H29 F2 O5 P
• Calculated formula: C33 H29 F2 O5 P
• SMILES: [P+](C(F)(F)C(C1=C([O-])OC(OC1=O)(C)C)c1ccc(OC)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Difluoromethylene Phosphabetaine as an Equivalent of Difluoromethyl Carbanion.
• Authors of publication: Levin, Vitalij V.; Trifonov, Alexey L.; Zemtsov, Artem A.; Struchkova, Marina I.; Arkhipov, Dmitry E.; Dilman, Alexander D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6256
• a: 9.2855 ± 0.0003 Å
• b: 30.8566 ± 0.001 Å
• c: 9.7988 ± 0.0003 Å
• α: 90°
• β: 95.17 ± 0.001°
• γ: 90°
• Cell volume: 2796.12 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No