Information card for entry 4310812

Structure parameters

• Formula: C13 H13 F3 N3 O5 P S
• Calculated formula: C13 H13 F3 N3 O5 P S
• SMILES: P(=O)([O-])([n+]1ccccc1)[n+]1ccccc1.S(=O)(=O)([O-])C(F)(F)F.CC#N
• Title of publication: Base-Induced Dismutation of POCl3 and POBr3: Synthesis and Structure of Ligand-Stabilized Dioxophosphonium Cations
• Authors of publication: Pavel Rovnaník; Libor Kapička; Jan Taraba; Miloš Černík
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2435 - 2442
• a: 12.55 ± 0.003 Å
• b: 8.81 ± 0.002 Å
• c: 15.357 ± 0.003 Å
• α: 90°
• β: 93.95 ± 0.03°
• γ: 90°
• Cell volume: 1693.9 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.063
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No