Information card for entry 8107349

Structure parameters

• Formula: C20 H17 I N4
• Calculated formula: C20 H17 I N4
• Title of publication: The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium iodide, C20H17N4I
• Authors of publication: Lee, Hon Man; Hung, Hsiu-Yu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 1
• Pages of publication: 49 - 50
• a: 7.304 ± 0.003 Å
• b: 14.83 ± 0.007 Å
• c: 16.482 ± 0.007 Å
• α: 90°
• β: 98.202 ± 0.012°
• γ: 90°
• Cell volume: 1767 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1221
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No