Information card for entry 2243423

Structure parameters

• Chemical name: 1-(2-Fluorophenyl)-1<i>H</i>-tetrazole-5(4<i>H</i>)-thione
• Formula: C7 H5 F N4 S
• Calculated formula: C7 H5 F N4 S
• SMILES: S=C1N(N=NN1)c1c(F)cccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-(2-fluorophenyl)-1<i>H</i>-tetrazole-5(4<i>H</i>)-thione
• Authors of publication: Askerov, Rizvan K.; Maharramov, Abel M.; Khalilov, Ali N.; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Osmanov, V. K.; Borisov, A. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1007 - 1011
• a: 23.5593 ± 0.0011 Å
• b: 9.2849 ± 0.0005 Å
• c: 7.7927 ± 0.0004 Å
• α: 90°
• β: 104.009 ± 0.001°
• γ: 90°
• Cell volume: 1653.92 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes