Information card for entry 7225943

Structure parameters

• Formula: C9 H10 Br I N2
• Calculated formula: C9 H10 Br I N2
• SMILES: [I-].Brc1ccc2[n+](cc(n2C)C)c1
• 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: 16.4865 ± 0.0009 Å
• b: 10.7791 ± 0.0005 Å
• c: 13.0845 ± 0.0008 Å
• α: 90°
• β: 110.686 ± 0.006°
• γ: 90°
• Cell volume: 2175.3 ± 0.2 ų
• Cell temperature: 120 ± 0.13 K
• Ambient diffraction temperature: 120 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No