Information card for entry 2229566

Structure parameters

• Chemical name: Dimethyl 2,2'-({2,2'-methylenebis[6-(2<i>H</i>-benzotriazol-2-yl)-4-(2,4,4- trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate
• Formula: C47 H58 N6 O6
• Calculated formula: C47 H58 N6 O6
• Title of publication: Dimethyl 2,2'-({2,2'-methylenebis[6-(2<i>H</i>-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate
• Authors of publication: Qadri, Tahir; Anis, Itrat; Shah, M. R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o722
• a: 19.4751 ± 0.0006 Å
• b: 19.7067 ± 0.0006 Å
• c: 20.6938 ± 0.0007 Å
• α: 113.881 ± 0.003°
• β: 113.983 ± 0.003°
• γ: 95.343 ± 0.002°
• Cell volume: 6311.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes