Information card for entry 2238343

Structure parameters

• Common name: 5-Bromoisatin-3-(4-phenyl)thiosemicarbazone
• Chemical name: 1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide
• Formula: C15 H11 Br N4 O S
• Calculated formula: C15 H11 Br N4 O S
• SMILES: S=C(Nc1ccccc1)N/N=C1\C(=O)Nc2c1cc(Br)cc2
• Title of publication: 1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide
• Authors of publication: Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1337 - o1338
• a: 5.6882 ± 0.0003 Å
• b: 18.4086 ± 0.0009 Å
• c: 14.4668 ± 0.001 Å
• α: 90°
• β: 91.272 ± 0.008°
• γ: 90°
• Cell volume: 1514.47 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes