Information card for entry 7239280

Structure parameters

• Common name: none
• Chemical name: 5-amino-1-(4-bromophenyl)-1H-1,2,3-triazole-4-carbonitrile
• Formula: C9 H6 Br N5
• Calculated formula: C9 H6 Br N5
• Title of publication: Synthesis of biologically as well as industrially important 1,4,5-trisubstituted-1,2,3-triazoles using a highly efficient, green and recyclable DBU‒H2O catalytic system
• Authors of publication: Singh, Harjinder; Sindhu, Jayant; Khurana, Jitender M.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 44
• Pages of publication: 22360
• a: 20.471 ± 0.014 Å
• b: 3.8634 ± 0.0016 Å
• c: 12.536 ± 0.007 Å
• α: 90°
• β: 101.42 ± 0.07°
• γ: 90°
• Cell volume: 971.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No