Information card for entry 2204657

Structure parameters

• Chemical name: 1-[(2,4-Dichlorobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide
• Formula: C15 H15 Br Cl2 N2 O
• Calculated formula: C15 H15 Br Cl2 N2 O
• SMILES: [Br-].Clc1cc(Cl)c(C(=O)C[n+]2ccc(N(C)C)cc2)cc1
• Title of publication: 1-[(2,4-Dichlorobenzoyl)methyl]-4-(<i>N,N</i>-dimethylamino)pyridinium bromide
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Sarkunam, K.; Nallu, M.; Walfort,B.; Lang, H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2345 - o2346
• a: 9.6148 ± 0.0016 Å
• b: 8.9986 ± 0.0016 Å
• c: 19.437 ± 0.003 Å
• α: 90°
• β: 101.399 ± 0.005°
• γ: 90°
• Cell volume: 1648.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes