Information card for entry 1507286

Structure parameters

• Formula: C10 H16 F6 N3 P S
• Calculated formula: C10 H16 F6 N3 P S
• SMILES: S(c1ncccc1)C(=[N+](C)C)N(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: S-(2-pyridinyl)-1,1,3,3-tetramethylthiouronium hexafluorophosphate. A new reagent for the synthesis of 2-pyridinethiol esters.
• Authors of publication: Scardovi, Noemi; Garner, Philip P.; Protasiewicz, John D.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1633 - 1635
• a: 6.6428 ± 0.0013 Å
• b: 28.593 ± 0.004 Å
• c: 8.7453 ± 0.0006 Å
• α: 90°
• β: 110.508 ± 0.011°
• γ: 90°
• Cell volume: 1555.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No