Information card for entry 2234726

Structure parameters

• Chemical name: 3-Carbamoyl-1-(2-nitrobenzyl)pyridinium bromide
• Formula: C13 H12 Br N3 O3
• Calculated formula: C13 H12 Br N3 O3
• SMILES: [Br-].NC(=O)c1ccc[n+](c1)Cc1ccccc1N(=O)=O
• Title of publication: 3-Carbamoyl-1-(2-nitrobenzyl)pyridinium bromide
• Authors of publication: Kim, Kyung Beom; Jung, Kwang-Deog; Kim, Cheal; Kim, Youngmee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1441 - o1442
• a: 17.576 ± 0.004 Å
• b: 7.999 ± 0.0016 Å
• c: 10.152 ± 0.002 Å
• α: 90°
• β: 105.88 ± 0.03°
• γ: 90°
• Cell volume: 1372.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes