Information card for entry 2210749

Structure parameters

• Chemical name: 5-chloromethyl-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
• Formula: C9 H5 Cl3 N2 O
• Calculated formula: C9 H5 Cl3 N2 O
• SMILES: ClCc1onc(n1)c1ccc(Cl)cc1Cl
• Title of publication: 5-Chloromethyl-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
• Authors of publication: Wang, Hai-Bo; Liu, Zhi-Qian; Wang,Hai-Bo; Yan, Xiao-Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4715 - o4716
• a: 7.901 ± 0.0016 Å
• b: 14.987 ± 0.003 Å
• c: 9.74 ± 0.0019 Å
• α: 90°
• β: 113.2 ± 0.03°
• γ: 90°
• Cell volume: 1060.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes