Information card for entry 2018311

Structure parameters

• Chemical name: 2-(furan-2-yl)-5-(<i>p</i>-tolyl)-1,3,4-selenadiazole
• Formula: C13 H10 N2 O Se
• Calculated formula: C13 H10 N2 O Se
• SMILES: [se]1c(nnc1c1occc1)c1ccc(cc1)C
• 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: 8.5036 ± 0.0015 Å
• b: 25.21 ± 0.005 Å
• c: 11.116 ± 0.002 Å
• α: 90°
• β: 96.814 ± 0.005°
• γ: 90°
• Cell volume: 2366.2 ± 0.8 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: 0.0768
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes