Information card for entry 2233533

Structure parameters

• Chemical name: 1-(3,5-Dichlorophenyl)-1<i>H</i>-1,2,3,4-tetrazole
• Formula: C7 H4 Cl2 N4
• Calculated formula: C7 H4 Cl2 N4
• SMILES: c1nnnn1c1cc(cc(c1)Cl)Cl
• Title of publication: 1-(3,5-Dichlorophenyl)-1<i>H</i>-1,2,3,4-tetrazole
• Authors of publication: Kalkhambkar, Rajesh G.; Gayathri, D.; Gupta, Vivek K.; Kant, Rajni; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o433
• a: 3.8362 ± 0.0002 Å
• b: 9.0524 ± 0.0003 Å
• c: 24.8876 ± 0.0011 Å
• α: 90°
• β: 91.956 ± 0.004°
• γ: 90°
• Cell volume: 863.76 ± 0.07 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: 0.0674
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes