Information card for entry 2202960

Structure parameters

• Chemical name: 2-Amino-4-methyl-thiophene-3-carbonitrile
• Formula: C6 H6 N2 S
• Calculated formula: C6 H6 N2 S
• SMILES: s1c(N)c(C#N)c(c1)C
• Title of publication: 2-Amino-4-methylthiophene-3-carbonitrile
• Authors of publication: Çoruh, Ufuk; Ustabaş, Reşat; Tümer, Ferhan; García-Granda, Santiago; Demir, Ümit; Ekinci, Duygu; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1339 - o1341
• a: 11.9 ± 0.005 Å
• b: 4.13 ± 0.005 Å
• c: 14.085 ± 0.005 Å
• α: 90°
• β: 105.562 ± 0.005°
• γ: 90°
• Cell volume: 666.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes