Information card for entry 2022860

Structure parameters

• Chemical name: 4-Azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2<i>H</i>-1,2,3-triazole
• Formula: C16 H13 N7 O2
• Calculated formula: C16 H13 N7 O2
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole
• Authors of publication: Maharramov, Abel; Shikhaliyev, Namiq Q.; Abdullayeva, Afaq; Atakishiyeva, Gulnar T.; Niyazova, Ayten; Khrustalev, Victor N.; Gahramanova, Shahnaz I.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 7.44 ± 0.0008 Å
• b: 9.92 ± 0.001 Å
• c: 11.52 ± 0.0013 Å
• α: 93.071 ± 0.009°
• β: 105.349 ± 0.01°
• γ: 108.879 ± 0.011°
• Cell volume: 766.71 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.79313 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes