Information card for entry 2242833

Structure parameters

• Chemical name: 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1<i>H</i>-benzimidazole acetone disolvate
• Formula: C28 H32 N2 O4
• Calculated formula: C28 H32 N2 O4
• SMILES: Oc1ccc(c2n(c3c(n2)cc(c(c3)C)C)Cc2ccc(O)cc2)cc1.O=C(C)C.O=C(C)C
• Title of publication: Intermolecular interactions in a phenol-substituted benzimidazole
• Authors of publication: Geiger, David K.; Geiger, H. Cristina; Moore, Shawn M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 272 - 276
• a: 5.7307 ± 0.0006 Å
• b: 19.733 ± 0.002 Å
• c: 22.436 ± 0.003 Å
• α: 90°
• β: 92.4 ± 0.004°
• γ: 90°
• Cell volume: 2534.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes