Information card for entry 2243184

Structure parameters

• Chemical name: 1,4-Bis[5-(2-methoxyphenyl)-2<i>H</i>-tetrazol-2-yl]butane
• Formula: C20 H22 N8 O2
• Calculated formula: C20 H22 N8 O2
• SMILES: O(c1c(c2nn(nn2)CCCCn2nc(c3ccccc3OC)nn2)cccc1)C
• Title of publication: Crystal structure of 1,4-bis[5-(2-methoxyphenyl)-2<i>H</i>-tetrazol-2-yl]butane
• Authors of publication: Byun, Young Min; Ume, Farwa; Ryu, Ji Yeon; Lee, Junseong; Park, Hyoung-Ryun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1844 - 1847
• a: 13.2904 ± 0.0002 Å
• b: 10.2785 ± 0.0002 Å
• c: 14.4968 ± 0.0003 Å
• α: 90°
• β: 100.254 ± 0.0009°
• γ: 90°
• Cell volume: 1948.71 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0433
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes