Information card for entry 2216537

Structure parameters

• Chemical name: 1,5-Bis(2,6-dichlorophenyl)-3-[(1H-1,2,4-triazol-1-yl)methyl]penta-1,4-dien-3-ol
• Formula: C20 H15 Cl4 N3 O
• Calculated formula: C20 H15 Cl4 N3 O
• SMILES: Clc1c(c(Cl)ccc1)/C=C/C(O)(Cn1ncnc1)/C=C/c1c(Cl)cccc1Cl
• Title of publication: 1,5-Bis(2,6-dichlorophenyl)-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]penta-1,4-dien-3-ol
• Authors of publication: Liang-Zhong Xu; Gong-Sheng Zhang; Xu Yi; Guang-Wei An; Zhong-Jie Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4848 - o4848
• a: 8.3413 ± 0.0017 Å
• b: 10.652 ± 0.002 Å
• c: 22.229 ± 0.004 Å
• α: 90°
• β: 94.32 ± 0.03°
• γ: 90°
• Cell volume: 1969.5 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes