Information card for entry 2228260

Structure parameters

• Chemical name: 3-Phenylsulfanyl-4-phenylsulfonyl-1,2,5-oxadiazole 2-oxide
• Formula: C14 H10 N2 O4 S2
• Calculated formula: C14 H10 N2 O4 S2
• SMILES: c1(c(n(on1)=O)Sc1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: 3-Phenylsulfanyl-4-phenylsulfonyl-1,2,5-oxadiazole 2-oxide
• Authors of publication: Gervasio, Giuliana; Marabello, Domenica; Bertolotti, Federica
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3120
• a: 15.0182 ± 0.0002 Å
• b: 5.5402 ± 0.0001 Å
• c: 17.828 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1483.36 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes