Information card for entry 1573366

Structure parameters

• Formula: C11 H12 Br N3 O3
• Calculated formula: C11 H12 Br N3 O3
• SMILES: [Br-].c1c([n+]2cn(CCO)cc2)ccc(c1)N(=O)=O
• Title of publication: 3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-imidazol-3-ium bromide
• Authors of publication: Ibrahim, Halliru; Zamisa, Sizwe J.; Bala, Muhammad D.; Ntola, Pinkie; Friedrich, Holger B.
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 11
• Pages of publication: x241138
• a: 6.4352 ± 0.0004 Å
• b: 12.2697 ± 0.0011 Å
• c: 15.5936 ± 0.001 Å
• α: 90°
• β: 90.29 ± 0.003°
• γ: 90°
• Cell volume: 1231.22 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No