Information card for entry 4505619

Structure parameters

• Formula: C26 H32 N2 O6
• Calculated formula: C26 H32 N2 O6
• SMILES: Oc1c(C(c2[nH]c[nH+]c2)c2c(O)c(C)cc(C)c2)cc(cc1C)C.OC(=O)CCCCC(=O)[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: 8.0566 ± 0.0005 Å
• b: 33.229 ± 0.002 Å
• c: 9.1803 ± 0.0007 Å
• α: 90°
• β: 101.13 ± 0.005°
• γ: 90°
• Cell volume: 2411.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No