Information card for entry 2230807

Structure parameters

• Common name: 5-Bromoisatin-3-thiosemicarbazone
• Chemical name: 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile monosolvate
• Formula: C11 H10 Br N5 O S
• Calculated formula: C11 H10 Br N5 O S
• SMILES: NC(=S)N/N=C1\C(=O)Nc2c1cc(Br)cc2.CC#N
• Title of publication: 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile monosolvate
• Authors of publication: Pederzolli, Fernanda Rosi Soares; Bresolin, Leandro; Carratu, Vanessa Santana; Locatelli, Aline; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1804
• a: 20.017 ± 0.004 Å
• b: 13.352 ± 0.002 Å
• c: 13.19 ± 0.005 Å
• α: 90°
• β: 129.258 ± 0.002°
• γ: 90°
• Cell volume: 2729.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes