Information card for entry 1511938

Structure parameters

• Formula: C7 H4 Cl F3 N4
• Calculated formula: C7 H4 Cl F3 N4
• SMILES: Clc1nc(NCC(F)(F)F)cnc1C#N
• Title of publication: Studies on the Regioselective Nucleophilic Aromatic Substitution (SNAr) Reaction of 2-Substituted 3,5-Dichloropyrazines
• Authors of publication: Scales, Stephanie; Johnson, Sarah; Hu, Qiyue; Do, Quyen-Quyen; Richardson, Paul; Wang, Fen; Braganza, John; Ren, Shijian; Wan, Yadong; Zheng, Baojiang; Faizi, Darius; McAlpine, Indrawan
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2156
• a: 9.531 ± 0.002 Å
• b: 8.997 ± 0.002 Å
• c: 11.626 ± 0.003 Å
• α: 90°
• β: 109.605 ± 0.01°
• γ: 90°
• Cell volume: 939.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No