Information card for entry 2014939

Structure parameters

• Chemical name: 1-(4-chlorophenyl)-3-(4-fluorophenyl)triazene
• Formula: C12 H9 Cl F N3
• Calculated formula: C12 H9 Cl F N3
• SMILES: Clc1ccc(NN=Nc2ccc(F)cc2)cc1
• Title of publication: 1,3-Bis(4-methylphenyl)triazene, 1-(4-chlorophenyl)-3-(4-fluorophenyl)triazene and 1-(4-fluorophenyl)-3-(4-methylphenyl)triazene
• Authors of publication: Karadayı, Nevzat; C̨akmak, S̨ükriye; Odabas̨oğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o303 - o305
• a: 14.5 ± 0.003 Å
• b: 4.7385 ± 0.0005 Å
• c: 17.848 ± 0.003 Å
• α: 90°
• β: 92.298 ± 0.016°
• γ: 90°
• Cell volume: 1225.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes