Information card for entry 2216875

Structure parameters

• Chemical name: 2-Acetylpyrazine 4-methylthiosemicarbazone
• Formula: C8 H11 N5 S
• Calculated formula: C8 H11 N5 S
• SMILES: S=C(NC)N\N=C(C)\c1cnccn1
• Title of publication: 2-Acetylpyrazine 4-methylthiosemicarbazone
• Authors of publication: Zhou, Jing; Wang, Yu-Xia; Chen, Chun-Ling; Li, Ming-Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o94 - o94
• a: 9.87 ± 0.008 Å
• b: 5.976 ± 0.005 Å
• c: 17.517 ± 0.014 Å
• α: 90°
• β: 91.251 ± 0.009°
• γ: 90°
• Cell volume: 1033 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes