Information card for entry 2208443

Structure parameters

• Chemical name: Bis[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl] benzene-2,4-dicarboxylate
• Formula: C28 H24 N6 O4
• Calculated formula: C28 H24 N6 O4
• SMILES: O=C(c1ccc(cc1)C(=O)OCCn1nnc(c1)c1ccccc1)OCCn1nnc(c1)c1ccccc1
• Title of publication: Bis[2-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-yl)ethyl] benzene-2,4-dicarboxylate
• Authors of publication: Xiao-Ru Zhang; Shu-Sheng Zhang; Min-Hua Xu; Xue-Mei Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o878 - o879
• a: 5.538 ± 0.003 Å
• b: 30.783 ± 0.017 Å
• c: 7.93 ± 0.005 Å
• α: 90°
• β: 107.617 ± 0.011°
• γ: 90°
• Cell volume: 1288.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes