Information card for entry 7225947

Structure parameters

• Formula: C8 H8 Br I N2
• Calculated formula: C8 H8 Br I N2
• SMILES: Ic1c[n+](c(N)cc1)CC#C.[Br-]
• 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: 6.0553 ± 0.0004 Å
• b: 14.8323 ± 0.001 Å
• c: 12.439 ± 0.001 Å
• α: 90°
• β: 103.295 ± 0.008°
• γ: 90°
• Cell volume: 1087.25 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No