Information card for entry 2010589

Structure parameters

• Common name: 1-(2,4,6-trimethylphenyl)tetrazole
• Chemical name: 1-(2,4,6-trimethylphenyl)tetrazole
• Formula: C10 H12 N4
• Calculated formula: C10 H12 N4
• SMILES: n1(nnnc1)c1c(cc(cc1C)C)C
• Title of publication: 1-(2,4,6-Trimethylphenyl)-1<i>H</i>-1,2,3,4-tetrazole
• Authors of publication: Lyakhov, Alexander S.; Ivashkevich, Dmitri O.; Gaponik, Pavel N.; Grigoriev, Yuri V.; Ivashkevich, Ludmila S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 256 - 257
• a: 8.22 ± 0.002 Å
• b: 7.295 ± 0.001 Å
• c: 17.47 ± 0.004 Å
• α: 90°
• β: 100.97 ± 0.02°
• γ: 90°
• Cell volume: 1028.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes