Information card for entry 2238397

Structure parameters

• Common name: 5-Bromoisatin-3-thiosemicarbazone
• Chemical name: 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
• Formula: C9 H7 Br N4 O S
• Calculated formula: C9 H7 Br N4 O S
• SMILES: NC(=S)N/N=C1\C(=O)Nc2c1cc(Br)cc2
• Title of publication: 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
• Authors of publication: Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; Oliveira, Adriano B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1251 - o1252
• a: 4.0185 ± 0.0002 Å
• b: 14.6418 ± 0.0008 Å
• c: 18.8276 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.78 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No