Information card for entry 2007272

Structure parameters

• Common name: N-(2-nitrobenzyl)diethanolamine hydrobromide
• Chemical name: N-(2-nitrobenzyl)diethanolammonium bromide
• Formula: C11 H17 Br N2 O4
• Calculated formula: C11 H17 Br N2 O4
• SMILES: [Br-].O=N(=O)c1c(cccc1)C[NH+](CCO)CCO
• Title of publication: Bis(2-hydroxyethyl)(2-nitrobenzyl)ammonium Bromide
• Authors of publication: Blake, Alexander J.; Champness, Neil R.; Li, Wan-Sheung; Mountford, Philip; Schröder, Martin; Wilson, Paul J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: IUC9800020
• a: 6.644 ± 0.013 Å
• b: 23.03 ± 0.004 Å
• c: 8.856 ± 0.003 Å
• α: 90°
• β: 99.64 ± 0.02°
• γ: 90°
• Cell volume: 1336 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes