Information card for entry 2014222

Structure parameters

• Chemical name: 1-[(4-Chlorobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide sesquihydrate
• Formula: C15 H19 Br Cl N2 O2.5
• Calculated formula: C15 H19 Br Cl N2 O2.5
• SMILES: [Br-].Clc1ccc(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: 20.661 ± 0.009 Å
• b: 9.795 ± 0.004 Å
• c: 17.249 ± 0.007 Å
• α: 90°
• β: 99.182 ± 0.012°
• γ: 90°
• Cell volume: 3446 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes