Information card for entry 2220616

Structure parameters

• Chemical name: 3-Nitrobenzaldehyde thiosemicarbazone
• Formula: C8 H8 N4 O2 S
• Calculated formula: C8 H8 N4 O2 S
• SMILES: C(=S)(N)N/N=C/c1cc(ccc1)N(=O)=O
• Title of publication: 3-Nitrobenzaldehyde thiosemicarbazone
• Authors of publication: Wu, De-Hong; Li, Zhu-Feng; Zhang, You-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o163
• a: 13.276 ± 0.003 Å
• b: 8.225 ± 0.007 Å
• c: 10.491 ± 0.004 Å
• α: 90°
• β: 112.78 ± 0.05°
• γ: 90°
• Cell volume: 1056.2 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.1126
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1166
• 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