Information card for entry 2220606

Structure parameters

• Chemical name: 4-Cyanobenzaldehyde thiosemicarbazone
• Formula: C9 H8 N4 S
• Calculated formula: C9 H8 N4 S
• SMILES: C(=S)(N)N/N=C/c1ccc(cc1)C#N
• Title of publication: 4-Cyanobenzaldehyde thiosemicarbazone
• Authors of publication: Wu, De-Hong; Zhang, You-Hong; Li, Zhu-Feng; Li, Yong-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o107
• a: 12.284 ± 0.006 Å
• b: 8.209 ± 0.004 Å
• c: 10.058 ± 0.003 Å
• α: 90°
• β: 92.2 ± 0.03°
• γ: 90°
• Cell volume: 1013.5 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes