Information card for entry 2242190

Structure parameters

• Chemical name: 1-(2-Hydroxybenzyl)-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride
• Formula: C20 H17 Cl N2 O2
• Calculated formula: C20 H17 Cl N2 O2
• SMILES: [Cl-].Oc1ccccc1Cn1c2ccccc2[nH+]c1c1ccccc1O
• Title of publication: Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride
• Authors of publication: Khan, Tuhin; Mishra, Navneet; Mhatre, Darshan S.; Datta, Anindya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1143 - 1147
• a: 9.8002 ± 0.0004 Å
• b: 10.6791 ± 0.0005 Å
• c: 10.6986 ± 0.0004 Å
• α: 111.364 ± 0.004°
• β: 102.346 ± 0.003°
• γ: 111.311 ± 0.004°
• Cell volume: 890.75 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes