Information card for entry 7225949

Structure parameters

• Formula: C9 H6 Cl F3 N2
• Calculated formula: C9 H6 Cl F3 N2
• SMILES: Clc1c2n(cc(c1)C(F)(F)F)cc(n2)C
• Title of publication: Rapid, metal-free and aqueous synthesis of imidazo[1,2-a]pyridine under ambient conditions
• Authors of publication: Chapman, Michael R.; Kwan, Maria H. T.; King, Georgina E.; Kyffin, Benjamin A.; Blacker, A. John; Willans, Charlotte E.; Nguyen, Bao N.
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4623
• a: 12.0869 ± 0.0014 Å
• b: 8.1608 ± 0.001 Å
• c: 19.776 ± 0.003 Å
• α: 90°
• β: 102.192 ± 0.012°
• γ: 90°
• Cell volume: 1906.7 ± 0.4 ų
• Cell temperature: 120.01 ± 0.15 K
• Ambient diffraction temperature: 120.01 ± 0.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No