Information card for entry 8106266

Structure parameters

• Formula: C17 H14 N6 S
• Calculated formula: C17 H14 N6 S
• Title of publication: Crystal structure of 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione, C17H14N6S
• Authors of publication: Aouad, Mohamed Reda; Messali, Mouslim; Rezki, Nadjet; Shivalingegowda, Naveen; Warad, Ismail
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 697 - 698
• a: 7.3832 ± 0.0003 Å
• b: 14.4702 ± 0.0007 Å
• c: 15.2806 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.52 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No