Information card for entry 2016047

Structure parameters

• Chemical name: 4-Amino-3,5-diethyl-4<i>H</i>-1,2,4-triazole
• Formula: C6 H12 N4
• Calculated formula: C6 H12 N4
• SMILES: CCc1n(c(CC)nn1)N
• Title of publication: 4-Amino-3,5-diethyl-4<i>H</i>-1,2,4-triazole at 100K: chains of edge-fused <i>R</i>~4~^4^(10) and <i>R</i>~4~^4^(20) rings
• Authors of publication: Şahin, Onur; Büyükgüngör, Orhan; Şaşmaz, Selami; Gümrükçüoǧlu, Nurhan; Kantar, Cihan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o431 - o433
• a: 37.782 ± 0.002 Å
• b: 9.2996 ± 0.0004 Å
• c: 18.4055 ± 0.0012 Å
• α: 90°
• β: 93.067 ± 0.005°
• γ: 90°
• Cell volume: 6457.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes