Information card for entry 7210267

Structure parameters

• Formula: C22.5 H27 N2 O2.5
• Calculated formula: C22.5 H27 N2 O2.5
• SMILES: C(=O)(C)C.c1(c(cc(cc1C)C(c1nc[nH]c1C)c1cc(c(O)c(c1)C)C)C)O
• Title of publication: Polymorphism and porosity in 4-[(4-hydroxy-3,5-dimethylphenyl)(5-methyl-1H-imidazol-4-yl)methyl]-2,6-dimethylphenol
• Authors of publication: Nath, Bhaskar; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 6249
• a: 21.9667 ± 0.0007 Å
• b: 13.4559 ± 0.0007 Å
• c: 17.1405 ± 0.0007 Å
• α: 90°
• β: 124.165 ± 0.004°
• γ: 90°
• Cell volume: 4192.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No