Information card for entry 8107302

Structure parameters

• Chemical name: 1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole
• Formula: C14 H10 I N3
• Calculated formula: C14 H10 I N3
• SMILES: c1c(c2ccccc2)nnn1c1c(cccc1)I
• Title of publication: The crystal structure of 1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole, C14H10IN3
• Authors of publication: Caracelli, Ignez; Teixeira, Wystan K. O.; de Albuquerque, Danilo Yano; Schwab, Ricardo S.; Tiekink, Edward R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1093 - 1096
• a: 8.0778 ± 0.0006 Å
• b: 11.1909 ± 0.001 Å
• c: 14.3114 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1293.72 ± 0.19 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No