Information card for entry 1543254

Structure parameters

• Chemical name: 4,6-Dichloro-1<i>H</i>-indole-2,3-dione
• Formula: C8 H3 Cl2 N O2
• Calculated formula: C8 H3 Cl2 N O2
• SMILES: Clc1c2c(NC(=O)C2=O)cc(Cl)c1
• Title of publication: 4,6-Dichloro-1<i>H</i>-indole-2,3-dione
• Authors of publication: Mastrolia, Ronald J.; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160695
• a: 8.6253 ± 0.0019 Å
• b: 7.125 ± 0.0016 Å
• c: 26.289 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.02 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes