Information card for entry 1506275

Structure parameters

• Formula: C11 H10 F N S
• Calculated formula: C11 H10 F2 N2 S
• SMILES: S=C1N(C=CN1Cc1ccccc1)C(F)F
• Title of publication: An unexpected reaction of trimethylsilyl fluorosulfonyldifluoroacetate (TFDA) with imidazoles. Formation of N-difluoromethylthioureas.
• Authors of publication: Xu, Wei; Abboud, Khalil A.; Ghiviriga, Ion; Dolbier, Jr, William R; Rapp, Magdalena; Wnuk, Stanislaw F.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5549 - 5551
• a: 6.5663 ± 0.0005 Å
• b: 7.983 ± 0.0006 Å
• c: 20.8615 ± 0.0017 Å
• α: 90°
• β: 98.819 ± 0.001°
• γ: 90°
• Cell volume: 1080.61 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No