Information card for entry 7003961

Structure parameters

• Formula: C15 H14 F3 N2 O3 P S
• Calculated formula: C15 H14 F3 N2 O3 P S
• SMILES: P1=[N+](CCN1c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
• Title of publication: N-Heterocyclic phosphenium cations: syntheses and cycloaddition reactions
• Authors of publication: Caputo, Christine A.; Price, Jacquelyn T.; Jennings, Michael C.; McDonald, Robert; Jones, Nathan D.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3461 - 3469
• a: 10.6619 ± 0.0003 Å
• b: 19.3867 ± 0.0005 Å
• c: 8.7282 ± 0.0003 Å
• α: 90°
• β: 112.851 ± 0.002°
• γ: 90°
• Cell volume: 1662.52 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No