Information card for entry 7224787

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]1cnc2cc(c(cc12)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: 7.0242 ± 0.0016 Å
• b: 8.496 ± 0.002 Å
• c: 9.475 ± 0.002 Å
• α: 66.75 ± 0.02°
• β: 81.96 ± 0.02°
• γ: 71.38 ± 0.02°
• Cell volume: 492.3 ± 0.2 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: 0.141
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.31
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No