Information card for entry 2222016

Structure parameters

• Chemical name: 2-Acetylpyridinium bromanilate
• Formula: C13 H9 Br2 N O5
• Calculated formula: C13 H9 Br2 N O5
• SMILES: O=C(c1[nH+]cccc1)C.BrC1=C(O)C(=O)C(Br)=C([O-])C1=O
• Title of publication: 2-Acetylpyridinium bromanilate
• Authors of publication: Thomas, Lynne H.; Boyle, Bryan; Clive, Lesley A.; Collins, Anna; Currie, Lynsey D.; Gogol, Malgorzata; Hastings, Claire; Jones, Andrew O. F.; Kennedy, Jennifer L.; Kerr, Graham B.; Kidd, Alastair; Lawton, Lorreta M.; Macintyre, Susan J.; MacLean, Niall M.; Martin, Alan R. G.; McGonagle, Kate; Melrose, Samantha; Rew, Gaius A.; Robinson, Colin W.; Schmidtmann, Marc; Turnbull, Felicity B.; Williams, Lewis G.; Wiseman, Alan Y.; Wocial, Malgorzata H.; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1218
• a: 9.1323 ± 0.0005 Å
• b: 13.3821 ± 0.0007 Å
• c: 12.2287 ± 0.0007 Å
• α: 90°
• β: 112.396 ± 0.002°
• γ: 90°
• Cell volume: 1381.74 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes