Information card for entry 2205460

Structure parameters

• Chemical name: 1-[2-(Biphenyl-4-yl)-2-oxoethyl]-4-(N,N-dimethylamino)pyridinium bromide hemihydrate
• Formula: C21 H22 Br N2 O1.5
• Calculated formula: C21 H22 Br N2 O1.5
• SMILES: O=C(C[n+]1ccc(N(C)C)cc1)c1ccc(cc1)c1ccccc1.[Br-].O
• Title of publication: 1-[2-(Biphenyl-4-yl)-2-oxoethyl]-4-(<i>N,N</i>-dimethylamino)pyridinium bromide hemihydrate
• 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: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o889 - o891
• a: 21.077 ± 0.006 Å
• b: 9.971 ± 0.003 Å
• c: 37.485 ± 0.012 Å
• α: 90°
• β: 98.121 ± 0.009°
• γ: 90°
• Cell volume: 7799 ± 4 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: 0.1297
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No