Information card for entry 2018310

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-5-phenyl-1,3,4-selenadiazole
• Formula: C14 H9 Cl N2 Se
• Calculated formula: C14 H9 Cl N2 Se
• SMILES: [se]1c(nnc1c1ccccc1)c1ccc(Cl)cc1
• Title of publication: 2,5-Diaryl-1,3,4-selenadiazoles prepared from Woollins' reagent
• Authors of publication: Cordes, David B.; Hua, Guoxiong; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o509 - o514
• a: 13.382 ± 0.005 Å
• b: 5.5247 ± 0.0018 Å
• c: 16.524 ± 0.005 Å
• α: 90°
• β: 94.528 ± 0.008°
• γ: 90°
• Cell volume: 1217.8 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes