Information card for entry 4326279

Structure parameters

• Formula: C26 H30 F12 N O2 P
• Calculated formula: C26 H30 F12 N O2 P
• SMILES: [PH2]12(c3ccccc3C(C(F)(F)F)(C(F)(F)F)O1)c1ccccc1C(C(F)(F)F)(C(F)(F)F)O2.[N+](CC)(CC)(CC)CC
• Title of publication: Isolation of a Metastable Geometrical Isomer of a Hexacoordinated Dihydrophosphate: Elucidation of Its Enhanced Reactivity in Umpolung of a Hydrogen Atom of Water
• Authors of publication: Hideaki Miyake; Naokazu Kano; Takayuki Kawashima
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9083 - 9089
• a: 18.436 ± 0.004 Å
• b: 16.567 ± 0.003 Å
• c: 20.034 ± 0.005 Å
• α: 90°
• β: 114.416 ± 0.0007°
• γ: 90°
• Cell volume: 5572 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No