Information card for entry 2224637

Structure parameters

• Chemical name: 4-Amino-3-(1-naphthyloxymethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C13 H12 N4 O S
• Calculated formula: C13 H12 N4 O S
• SMILES: S=C1NN=C(N1N)COc1cccc2ccccc12
• Title of publication: 4-Amino-3-(1-naphthyloxymethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Vijesh, A. M.; Malladi, Shridhar; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o29 - o30
• a: 7.0023 ± 0.0001 Å
• b: 24.0785 ± 0.0004 Å
• c: 8.0915 ± 0.0001 Å
• α: 90°
• β: 113.404 ± 0.001°
• γ: 90°
• Cell volume: 1252.02 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0696
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes