Information card for entry 1542529

Structure parameters

• Chemical name: 7-Bromo-1<i>H</i>-indole-2,3-dione
• Formula: C8 H4 Br N O2
• Calculated formula: C8 H4 Br N O2
• SMILES: Brc1cccc2C(=O)C(=O)Nc12
• Title of publication: 7-Bromo-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: 2
• Pages of publication: x160268
• a: 3.832 ± 0.0007 Å
• b: 13.072 ± 0.002 Å
• c: 15.004 ± 0.003 Å
• α: 90°
• β: 91.917 ± 0.007°
• γ: 90°
• Cell volume: 751.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 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: 0.0344
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes