Information card for entry 4505623

Structure parameters

• Formula: C20 H25 B F4 N2 O3
• Calculated formula: C20 H25 B F4 N2 O3
• SMILES: [nH]1c(C(c2cc(cc(c2O)C)C)c2cc(cc(c2O)C)C)c[nH+]c1.[B](F)(F)(F)[F-].O
• 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: 8.1285 ± 0.0005 Å
• b: 10.9801 ± 0.0007 Å
• c: 11.9948 ± 0.0007 Å
• α: 96.789 ± 0.004°
• β: 95.608 ± 0.004°
• γ: 99.124 ± 0.004°
• Cell volume: 1042.17 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No