Information card for entry 7224789

Structure parameters

• Common name: 5,6-dimethylbenzimidazole ethanol solvate
• Chemical name: 5,6-dimethylbenzimidazole ethanol solvate
• Formula: C11 H16 N2 O
• Calculated formula: C11 H16 N2 O
• SMILES: OCC.[nH]1cnc2c1cc(c(c2)C)C
• Title of publication: Pressure-induced preference for solvation of 5,6-dimethylbenzimidazole
• Authors of publication: Zielinski, Witold; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3211
• a: 6.926 ± 0.003 Å
• b: 8.343 ± 0.004 Å
• c: 9.223 ± 0.004 Å
• α: 66.57 ± 0.05°
• β: 81.99 ± 0.04°
• γ: 72.07 ± 0.05°
• Cell volume: 465.2 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2012
• Residual factor for significantly intense reflections: 0.1112
• Weighted residual factors for significantly intense reflections: 0.282
• Weighted residual factors for all reflections included in the refinement: 0.3637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No