Information card for entry 2243484

Structure parameters

• Chemical name: 6-Bromo-3-(5-bromohexyl)-2-[4-(dimethylamino)phenyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
• Formula: C20 H24 Br2 N4
• Calculated formula: C20 H24 Br2 N4
• SMILES: Brc1cc2nc(n(c2nc1)CCCCCCBr)c1ccc(N(C)C)cc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT study of 6-bromo-3-(5-bromohexyl)-2-[4-(dimethylamino)phenyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
• Authors of publication: Jabri, Zainab; Sebbar, Nada Kheira; Hökelek, Tuncer; Mague, Joel T.; Sabir, Safia; Rodi, Youssef Kandri; Misbahi, Khalid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1234 - 1238
• a: 8.1488 ± 0.0011 Å
• b: 11.2243 ± 0.0015 Å
• c: 12.6378 ± 0.0017 Å
• α: 64.049 ± 0.002°
• β: 74.184 ± 0.002°
• γ: 86.067 ± 0.002°
• Cell volume: 998.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes