Information card for entry 2239284

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C8 H6 Cl N3 O
• Calculated formula: C8 H6 Cl N3 O
• SMILES: Clc1ccc(n2nc[nH]c2=O)cc1
• Title of publication: 1-(4-Chlorophenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Kattimani, Pramod P.; Kamble, Ravindra R.; Kumbar, Mahadev N.; Arunkashi, H. K.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o499
• a: 6.5791 ± 0.0004 Å
• b: 7.2663 ± 0.0004 Å
• c: 9.3342 ± 0.0005 Å
• α: 80.121 ± 0.004°
• β: 85.042 ± 0.004°
• γ: 70.235 ± 0.004°
• Cell volume: 413.52 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes