Information card for entry 2227609

Structure parameters

• Common name: 1H-imidazole
• Chemical name: 1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole hemihydrate
• Formula: C19 H21 N2 O0.5
• Calculated formula: C19 H21 N2 O0.5
• SMILES: Cc1cc(C)cc(c1)n1c(C)c(nc1c1ccccc1)C.O
• Title of publication: 1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole hemihydrate
• Authors of publication: Gayathri, P.; Thiruvalluvar, A.; Srinivasan, N.; Jayabharathi, J.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2776
• a: 16.7611 ± 0.0002 Å
• b: 11.5467 ± 0.0002 Å
• c: 16.6563 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3223.58 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes