Information card for entry 2232377

Structure parameters

• Common name: 1,1',1''-{[4-(3,4-Ethylenedioxythiophen-2- yl)phenyl]methanetriyl}tris(1<i>H</i>-pyrazole)
• Chemical name: 1-[bis(1<i>H</i>-imidazol-1-yl)(4-{2<i>H</i>,3<i>H</i>- thieno[3,4-<i>b</i>][1,4]dioxin-5-yl}phenyl)methyl]-1<i>H</i>-imidazole
• Formula: C22 H18 N6 O2 S
• Calculated formula: C22 H18 N6 O2 S
• Title of publication: 1,1',1''-{[4-(3,4-Ethylenedioxythiophen-2-yl)phenyl]methanetriyl}tris(1<i>H</i>-pyrazole)
• Authors of publication: Chen, Xiao-Yan; Yang, Xiaoping; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3021
• a: 7.2356 ± 0.0014 Å
• b: 8.1104 ± 0.0016 Å
• c: 18.626 ± 0.004 Å
• α: 95.05 ± 0.03°
• β: 99.2 ± 0.02°
• γ: 112.14 ± 0.03°
• Cell volume: 986.2 ± 0.4 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes