Information card for entry 2208878

Structure parameters

• Chemical name: 1,1'-(2,5-Dimethyl-1,4-phenylenemethylene)di-1H-imidazole dihydrate
• Formula: C16 H22 N4 O2
• Calculated formula: C16 H22 N4 O2
• SMILES: Cc1cc(Cn2cncc2)c(cc1Cn1cncc1)C.O.O
• Title of publication: 1,1'-(2,5-Dimethyl-1,4-phenylenemethylene)di-1<i>H</i>-imidazole dihydrate
• Authors of publication: Wang, Wen-Hua; Dou, Wei; You, Zhong-Lu; Liu, Wei-Sheng; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1733 - o1734
• a: 8.692 ± 0.009 Å
• b: 5.083 ± 0.002 Å
• c: 19.068 ± 0.003 Å
• α: 90°
• β: 98.408 ± 0.0018°
• γ: 90°
• Cell volume: 833.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes