Information card for entry 2239552

Structure parameters

• Common name: 2-(5-Iodo-2-oxoindolin-3-ylidene)thiosemicarbazone
• Chemical name: 2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
• Formula: C9 H7 I N4 O S
• Calculated formula: C9 H7 I N4 O S
• SMILES: NC(=S)N/N=C1\C(=O)Nc2c1cc(I)cc2
• Title of publication: 2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide including an unknown solvate
• Authors of publication: Conceição Duarte de Bittencourt, Viviane; Carratu Gervini, Vanessa; Rosa de Menezes Vicenti, Juliano; Maciel Velasques, Jecika; Jussiane Zambiazi, Priscilla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o666 - o667
• a: 33.765 ± 0.005 Å
• b: 4.4569 ± 0.0005 Å
• c: 19.977 ± 0.003 Å
• α: 90°
• β: 123.1 ± 0.004°
• γ: 90°
• Cell volume: 2518.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes