Information card for entry 1554086

Structure parameters

• Chemical name: 1-(2,2'-bithien-5-yl)-4-(4-fluorophenyl)-1H-1,2,3-triazole
• Formula: C16 H10 F N3 S2
• Calculated formula: C16 H10 F N3 S2
• SMILES: s1cc(n2cc(nn2)c2ccc(F)cc2)cc1c1cccs1
• Title of publication: Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl‒Triazole‒Thienyl Compounds
• Authors of publication: Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 38
• Pages of publication: 21778
• a: 6.06 ± 0.002 Å
• b: 7.962 ± 0.003 Å
• c: 15.135 ± 0.005 Å
• α: 97.682 ± 0.006°
• β: 93.7 ± 0.005°
• γ: 96.533 ± 0.006°
• Cell volume: 716.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No