Information card for entry 7238660

Structure parameters

• Formula: C6 H8 F3 N3 O S
• Calculated formula: C6 H8 F3 N3 O S
• Title of publication: Application of a multi-SO3H Brønsted acidic ionic liquid in water: a highly efficient and reusable catalyst for the regioselective and scaled-up synthesis of pyrazoles under mild conditions
• Authors of publication: Safaei, Shirin; Mohammadpoor-Baltork, Iraj; Khosropour, Ahmad Reza; Moghadam, Majid; Tangestaninejad, Shahram; Mirkhani, Valiollah; Kia, Reza
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 13
• Pages of publication: 5610
• a: 11.767 ± 0.002 Å
• b: 6.7984 ± 0.0014 Å
• c: 13.303 ± 0.003 Å
• α: 90°
• β: 115.03 ± 0.03°
• γ: 90°
• Cell volume: 964.3 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No