Information card for entry 2220751

Structure parameters

• Chemical name: Pyridine-2-carbaldehyde thiosemicarbazone
• Formula: C7 H8 N4 S
• Calculated formula: C7 H8 N4 S
• SMILES: NC(=S)N/N=C/c1ccccn1
• Title of publication: Pyridine-2-carbaldehyde thiosemicarbazone
• Authors of publication: Song, Li-Hua; Zhang, Xiang; Jiang, Kun; Yang, Sheng-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o356
• a: 20.725 ± 0.002 Å
• b: 4.7857 ± 0.0006 Å
• c: 17.393 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1725.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes