Information card for entry 8102354

Structure parameters

• Formula: C16 H14 N6 O5 S
• Calculated formula: C16 H14 N6 O5 S
• SMILES: S(c1n(N)c(nn1)c1c(OCC)cccc1)c1ccc(N(=O)=O)cc1N(=O)=O
• Title of publication: Crystal structure of 3-(2,4-dinitrophenylthio)-5-(2-ethoxyphenyl)-4H-1,2,4-triazol-4-amine, C16H14N6O5S
• Authors of publication: Qi-Chun Ding; Yu-Lin Huang; Jian-Yu Jin; Li-Xue Zhang; Xiao-Dan Fu; Xiao-Qing Cai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 103
• a: 8.429 ± 0.005 Å
• b: 11.538 ± 0.007 Å
• c: 18.774 ± 0.011 Å
• α: 90°
• β: 94.674 ± 0.011°
• γ: 90°
• Cell volume: 1819.8 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No