Information card for entry 2244018

Structure parameters

• Chemical name: 2-(3-Hydroxypropyl)-1<i>H</i>-benzimidazol-3-ium nitrate
• Formula: C10 H13 N3 O4
• Calculated formula: C10 H13 N3 O4
• SMILES: OCCCc1[nH]c2ccccc2[nH+]1.O=N(=O)[O-]
• Title of publication: The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt
• Authors of publication: Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 8.51 ± 0.0003 Å
• b: 8.2525 ± 0.0004 Å
• c: 16.513 ± 0.0007 Å
• α: 90°
• β: 93.76 ± 0.004°
• γ: 90°
• Cell volume: 1157.19 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes