Information card for entry 2243057

Structure parameters

• Chemical name: 1,3-Bis(4-hydroxyphenyl)-1<i>H</i>-imidazol-3-ium chloride
• Formula: C15 H13 Cl N2 O2
• Calculated formula: C15 H13 Cl N2 O2
• SMILES: [Cl-].n1(c[n+](cc1)c1ccc(O)cc1)c1ccc(O)cc1
• Title of publication: Synthesis and crystal structure of 1,3-bis(4-hydroxyphenyl)-1<i>H</i>-imidazol-3-ium chloride
• Authors of publication: Mertens, R. Tyler; Parkin, Sean R.; Awuah, Samuel G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1311 - 1315
• a: 8.1752 ± 0.0006 Å
• b: 13.2684 ± 0.0008 Å
• c: 12.7391 ± 0.001 Å
• α: 90°
• β: 100.105 ± 0.003°
• γ: 90°
• Cell volume: 1360.4 ± 0.17 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.1135
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes