Information card for entry 2018313

Structure parameters

• Chemical name: 2,5-diphenyl-1,3,4-selenadiazole
• Formula: C14 H10 N2 Se
• Calculated formula: C14 H10 N2 Se
• SMILES: c1(nnc([se]1)c1ccccc1)c1ccccc1
• 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: 26.763 ± 0.01 Å
• b: 5.796 ± 0.002 Å
• c: 7.213 ± 0.003 Å
• α: 90°
• β: 103.885 ± 0.009°
• γ: 90°
• Cell volume: 1086.2 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes