Information card for entry 2205798

Structure parameters

• Chemical name: 1-[4-methylpiperdinemethyl]-2-[4-bromophenyl]- 6-methyl-8-trifluromethylimidazo[1,2-a][1,8]naphthyridinium picrate
• Formula: C31 H27 Br F3 N7 O7
• Calculated formula: C31 H27 Br F3 N7 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.Brc1ccc(c2nc3n(c4nc(cc(c4cc3)C)C(F)(F)F)c2C[NH+]2CCC(CC2)C)cc1
• Title of publication: 1-(4-Methylpiperdinemethyl)-2-(4-bromophenyl)-6-methyl-8-trifluoromethylimidazo[1,2-<i>a</i>][1,8]naphthyridinium picrate
• Authors of publication: Chellamuthu Muthamizhchelvan; Kolandaivelu Saminathan; Krishnan SethuSankar; Jan Fraanje; Rene Peschar; Kandasamy Sivakumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1377 - o1380
• a: 12.6304 ± 0.0013 Å
• b: 50.875 ± 0.007 Å
• c: 11.017 ± 0.003 Å
• α: 90°
• β: 112.5 ± 0.01°
• γ: 90°
• Cell volume: 6540 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1594
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes