Information card for entry 2222821

Structure parameters

• Chemical name: 2,3-Bis(3-fluorophenyl)tetrazolium-5-thiolate
• Formula: C13 H8 F2 N4 S
• Calculated formula: C13 H8 F2 N4 S
• SMILES: Fc1cc(ccc1)[n+]1nc([S-])nn1c1cc(F)ccc1
• Title of publication: 2,3-Bis(3-fluorophenyl)tetrazolium-5-thiolate
• Authors of publication: von Eschwege, Karel G.; Muller, Alfred
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1864
• a: 14.5 ± 0.003 Å
• b: 12.656 ± 0.003 Å
• c: 6.9066 ± 0.0014 Å
• α: 90°
• β: 92.93 ± 0.03°
• γ: 90°
• Cell volume: 1265.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.1005
• 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