Information card for entry 2225799

Structure parameters

• Chemical name: 5-(2,4-Dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
• Formula: C14 H7 Cl2 N3 O3
• Calculated formula: C14 H7 Cl2 N3 O3
• SMILES: Clc1ccc(c(Cl)c1)c1onc(n1)c1ccc(N(=O)=O)cc1
• Title of publication: 5-(2,4-Dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
• Authors of publication: Fun, Hoong-Kun; Rosli, Mohd Mustaqim; Rai, Sankappa; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1196 - o1197
• a: 13.5272 ± 0.0005 Å
• b: 6.5362 ± 0.0002 Å
• c: 15.688 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.08 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes