Information card for entry 1542880

Structure parameters

• Common name: 7-Iodoisatin
• Chemical name: 7-Iodo-1<i>H</i>-indole-2,3-dione
• Formula: C8 H4 I N O2
• Calculated formula: C8 H4 I N O2
• SMILES: Ic1cccc2C(=O)C(=O)Nc12
• Title of publication: 7-Iodo-1<i>H</i>-indole-2,3-dione
• Authors of publication: Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160412
• a: 4.0896 ± 0.0003 Å
• b: 13.2139 ± 0.001 Å
• c: 15.1946 ± 0.0011 Å
• α: 90°
• β: 92.325 ± 0.004°
• γ: 90°
• Cell volume: 820.43 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 295.85 K
• Number of distinct elements: 5
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes