Information card for entry 2216492

Structure parameters

• Chemical name: 5-(Chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
• Formula: C9 H6 Cl2 N2 O
• Calculated formula: C9 H6 Cl2 N2 O
• SMILES: o1nc(nc1CCl)c1c(Cl)cccc1
• Title of publication: 5-(Chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
• Authors of publication: Zeng, Hai-Su; Wang, Hai-Bo; Kang, Si-Shun; Li, Hai-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4746 - o4746
• a: 10.396 ± 0.002 Å
• b: 10.302 ± 0.002 Å
• c: 9.207 ± 0.0018 Å
• α: 90°
• β: 98.3 ± 0.03°
• γ: 90°
• Cell volume: 975.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes