Information card for entry 1573569

Structure parameters

• Common name: 3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-1,3-benzodiazol-3-ium bromide
• Chemical name: 3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium bromide
• Formula: C15 H14 Br N3 O3
• Calculated formula: C15 H14 Br N3 O3
• SMILES: [Br-].O=N(=O)c1ccc(n2c[n+](CCO)c3c2cccc3)cc1
• Title of publication: 3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-benzo[d]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: 12
• Pages of publication: x241168
• a: 6.7708 ± 0.0001 Å
• b: 17.2107 ± 0.0002 Å
• c: 12.3465 ± 0.0002 Å
• α: 90°
• β: 98.184 ± 0.001°
• γ: 90°
• Cell volume: 1424.09 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No