Information card for entry 1544526

Structure parameters

• Formula: C9 H6 Cl N O S2
• Calculated formula: C9 H6 Cl N O S2
• SMILES: S1SC(=C(C1=O)Cl)Nc1ccccc1
• Title of publication: 5-Anilino-4-chloro-3<i>H</i>-1,2-dithiol-3-one
• Authors of publication: Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; Taoufik, Mostafa
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161736
• a: 3.9268 ± 0.0006 Å
• b: 20.752 ± 0.003 Å
• c: 12.3431 ± 0.0019 Å
• α: 90°
• β: 99.182 ± 0.014°
• γ: 90°
• Cell volume: 992.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.1549
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes