Information card for entry 7119440

Structure parameters

• Formula: C29 H36 Br F3 N O3 P
• Calculated formula: C29 H36 Br F3 N O3 P
• SMILES: Brc1ccc(C(=O)N(C(C(=O)[P+](CCCC)(CCCC)CCCC)=C([O-])C(F)(F)F)c2ccccc2)cc1
• Title of publication: Synthesis and structures of stable phosphorus zwitterions derived from mesoionic 4_trifluoroacetyl-1,3-oxazolium-5-olates
• Authors of publication: Ryosuke; Saijo; Hidemitsu; Uno; Shigeki; Mori; Masami; Kawase
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8006
• a: 9.477 ± 0.005 Å
• b: 15.308 ± 0.008 Å
• c: 21.114 ± 0.011 Å
• α: 90°
• β: 102.525 ± 0.01°
• γ: 90°
• Cell volume: 2990 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0874
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No