Information card for entry 1549173

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-1,2,3-selenadiazole
• Formula: C8 H5 Cl N2 Se
• Calculated formula: C8 H5 Cl N2 Se
• SMILES: c1(c[se]nn1)c1ccc(cc1)Cl
• Title of publication: 4-(4-Chlorophenyl)-1,2,3-selenadiazole
• Authors of publication: Ravichandran, K.; Ranjith, S.; Sankari, S.; Beemarao, M.; Ponnuswamy, M. N.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: x180462
• a: 10.3353 ± 0.0009 Å
• b: 14.0058 ± 0.0012 Å
• c: 5.954 ± 0.0004 Å
• α: 90°
• β: 97.32 ± 0.003°
• γ: 90°
• Cell volume: 854.84 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes