Information card for entry 2014223

Structure parameters

• Chemical name: 1-[(4-Bromobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide sesquihydrate
• Formula: C15 H19 Br2 N2 O2.5
• Calculated formula: C15 H19 Br2 N2 O2.5
• SMILES: [Br-].Brc1ccc(C(=O)C[n+]2ccc(N(C)C)cc2)cc1.O.O
• Title of publication: 1-[(4-Chlorobenzoyl)methyl]-4-(<i>N</i>,<i>N</i>-dimethylamino)pyridinium bromide sesquihydrate and 1-[(4-bromobenzoyl)methyl]-4-(<i>N</i>,<i>N</i>-dimethylamino)pyridinium bromide sesquihydrate
• Authors of publication: Sundar, T.V.; Parthasarathi, V.; Sarkunam, K.; Nallu, M.; Walfort, B.; Lang, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o464 - o466
• a: 20.403 ± 0.006 Å
• b: 10.022 ± 0.003 Å
• c: 17.386 ± 0.004 Å
• α: 90°
• β: 100.182 ± 0.008°
• γ: 90°
• Cell volume: 3499.1 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes