Information card for entry 1506089

Structure parameters

• Chemical name: 5-(Thiophen-2-yl)-2H-1,2,3-triazole-4-carbonitrile
• Formula: C7 H4 N4 S
• Calculated formula: C7 H4 N4 S
• SMILES: s1c(c2[nH]nnc2C#N)ccc1
• Title of publication: [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles.
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3283 - 3285
• a: 8.7912 ± 0.0013 Å
• b: 9.3385 ± 0.0014 Å
• c: 9.2179 ± 0.0014 Å
• α: 90°
• β: 92.242 ± 0.003°
• γ: 90°
• Cell volume: 756.2 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No