Information card for entry 7224066

Structure parameters

• Common name: phenyl trimethyloxyammonium phosphate
• Chemical name: phenyl (trimethylammonio) phosphate
• Formula: C9 H14 N O4 P
• Calculated formula: C9 H14 N O4 P
• SMILES: P(=O)(Oc1ccccc1)(O[N+](C)(C)C)[O-]
• Title of publication: Oxyonium phosphobetaines ‒ unusually stable nucleophilic catalyst-phosphate complexes formed from H-phosphonates and N-oxides
• Authors of publication: Materna, Magdalena; Stawinski, Jacek; Kiliszek, Agnieszka; Rypniewski, Wojciech; Sobkowski, Michal
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.208 ± 0.001 Å
• b: 7.218 ± 0.001 Å
• c: 12.496 ± 0.001 Å
• α: 90°
• β: 102.22°
• γ: 90°
• Cell volume: 547.25 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No