Information card for entry 4111224

Structure parameters

• Formula: C19 H39 F3 O3 P2 S
• Calculated formula: C19 H39 F3 O3 P2 S
• SMILES: C(C(C)(C)C)[P+]1(C(C(C)(C)C)P1C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Diphosphiranium (P2C) or Diphosphetanium (P2C2) Cyclic Cations: Different Fates for the Electrophile-Initiated Cyclodimerization of a Phosphaalkene
• Authors of publication: Joshua I. Bates; Derek P. Gates
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15998 - 15999
• a: 8.6083 ± 0.0003 Å
• b: 21.4647 ± 0.0008 Å
• c: 13.8064 ± 0.0005 Å
• α: 90°
• β: 102.656 ± 0.002°
• γ: 90°
• Cell volume: 2489.09 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No