Information card for entry 7238659

Structure parameters

• Formula: C14 H8 Cl F3 N2 S
• Calculated formula: C14 H8 Cl F3 N2 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: 25.542 ± 0.005 Å
• b: 9.4168 ± 0.0019 Å
• c: 6.0399 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.7 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No