Information card for entry 2219141

Structure parameters

• Chemical name: 2-Hydroxy-5-nitrobenzaldehyde thiosemicarbazone
• Formula: C8 H8 N4 O3 S
• Calculated formula: C8 H8 N4 O3 S
• SMILES: S=C(NN=Cc1c(O)ccc(N(=O)=O)c1)N
• Title of publication: 2-Hydroxy-5-nitrobenzaldehyde thiosemicarbazone
• Authors of publication: Alhadi, Abeer A.; Ali, Hapipah M.; Puvaneswary, Subramaniam; Robinson, Ward T.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1606
• a: 12.6157 ± 0.0003 Å
• b: 5.4815 ± 0.0002 Å
• c: 14.2397 ± 0.0002 Å
• α: 90°
• β: 94.039 ± 0.002°
• γ: 90°
• Cell volume: 982.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes