Information card for entry 8106384

Structure parameters

• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• Title of publication: Crystal structure of 2-(4-(4H-1,2,4-triazol-4-yl)phenyl)acetic acid, C10H9N3O4
• Authors of publication: Sheng, Liang-Quan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 1021 - 1022
• a: 4.3976 ± 0.0006 Å
• b: 10.8753 ± 0.0014 Å
• c: 19.678 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 941.1 ± 0.2 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: 0.0519
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No