Information card for entry 4505622

Structure parameters

• Formula: C20 H24 N2 O6 S
• Calculated formula: C20 H24 N2 O6 S
• SMILES: S(=O)(=O)([O-])O.C(c1cc(cc(c1O)C)C)(c1cc(cc(c1O)C)C)c1c[nH+]c[nH]1
• Title of publication: An Imidazole-Based Bisphenol 2-((2-Hydroxy-3,5-dimethylphenyl)(imidazol-4-yl)methyl)-4,6-dimethylphenol: A Versatile Host for Anions
• Authors of publication: Nath, Bhaskar; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1671
• a: 8.0024 ± 0.0006 Å
• b: 10.0959 ± 0.0008 Å
• c: 13.638 ± 0.001 Å
• α: 81.435 ± 0.004°
• β: 77.635 ± 0.004°
• γ: 70.938 ± 0.004°
• Cell volume: 1013.53 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0457
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No