Information card for entry 2232483

Structure parameters

• Common name: 5-Nitroisatin-3-thiosemicarbazone
• Chemical name: 1-(5-Nitro-2-oxoindolin-3-ylidene)thiosemicarbazide
• Formula: C9 H7 N5 O3 S
• Calculated formula: C9 H7 N5 O3 S
• SMILES: S=C(N/N=C\1c2c(NC1=O)ccc(N(=O)=O)c2)N
• Title of publication: 1-(5-Nitro-2-oxoindolin-3-ylidene)thiosemicarbazide
• Authors of publication: Bandeira, Katlen C. T.; Bresolin, Leandro; Beck, Johannes; Daniels, Jörg; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2858
• a: 5.2112 ± 0.0002 Å
• b: 15.5354 ± 0.0005 Å
• c: 13.8711 ± 0.0005 Å
• α: 90°
• β: 105.855 ± 0.002°
• γ: 90°
• Cell volume: 1080.26 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes