Information card for entry 2239737

Structure parameters

• Chemical name: 5-Hydroxy-2-nitrobenzaldehyde thiosemicarbazone
• Formula: C8 H8 N4 O3 S
• Calculated formula: C8 H8 N4 O3 S
• SMILES: S=C(N/N=C/c1c(N(=O)=O)ccc(O)c1)N
• Title of publication: 5-Hydroxy-2-nitrobenzaldehyde thiosemicarbazone (HNBATSC)
• Authors of publication: Reddy, M. Sivasankar; Sarala, Y.; Jagadeesh, M.; Das, Samar K.; Ammireddy, Varada Reddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o846
• a: 7.1328 ± 0.0013 Å
• b: 8.0738 ± 0.0015 Å
• c: 17.868 ± 0.003 Å
• α: 102.142 ± 0.016°
• β: 94.325 ± 0.015°
• γ: 95.212 ± 0.015°
• Cell volume: 997.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1453
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes