Information card for entry 8107375

Structure parameters

• Formula: C16 H23 Cl N4 O4
• Calculated formula: C16 H23 Cl N4 O4
• SMILES: c1nn(c[nH+]1)CC(C(C)(C)C)(CCc1ccc(cc1)Cl)O.O=N(=O)[O-]
• Title of publication: Crystal structure of 1-(2-(4-chlorophenethyl)-2-hydroxy-3,3-dimethylbutyl)-1H-1,2,4-triazol-4-ium nitrate, C16H23N4O4Cl
• Authors of publication: Wang, Hua; Zhang, Guo-tao; Li, Hong-ya
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 1
• Pages of publication: 137 - 139
• a: 7.609 ± 0.002 Å
• b: 9.287 ± 0.003 Å
• c: 13.511 ± 0.004 Å
• α: 90.53 ± 0.007°
• β: 102.028 ± 0.005°
• γ: 97.774 ± 0.006°
• Cell volume: 924.5 ± 0.5 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: 0.1375
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No